data_6UQ # _chem_comp.id 6UQ _chem_comp.name "(2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7aR,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C61 H90 Cl2 O32" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Avilamycin C" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-28 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1406.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5KCR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6UQ CAM C1 C 0 1 N N S 183.277 160.968 239.054 -13.120 -0.658 1.194 CAM 6UQ 1 6UQ CCL C2 C 0 1 N N R 205.881 178.742 239.928 15.039 0.539 0.709 CCL 6UQ 2 6UQ OCQ O1 O 0 1 N N N 205.446 178.409 238.622 14.362 1.750 0.411 OCQ 6UQ 3 6UQ CCR C3 C 0 1 N N N 206.451 179.196 237.892 15.270 2.507 -0.422 CCR 6UQ 4 6UQ OCS O2 O 0 1 N N N 207.696 179.137 238.684 16.434 1.686 -0.697 OCS 6UQ 5 6UQ CCM C4 C 0 1 N N R 207.318 178.337 239.800 15.929 0.360 -0.556 CCM 6UQ 6 6UQ CCN C5 C 0 1 N N R 208.141 178.678 241.043 16.925 -0.732 -0.213 CCN 6UQ 7 6UQ CDA C6 C 0 1 N N S 208.356 180.205 241.257 17.713 -0.345 1.040 CDA 6UQ 8 6UQ CDB C7 C 0 1 N N N 207.103 181.001 241.600 18.358 1.028 0.832 CDB 6UQ 9 6UQ ODC O3 O 0 1 N N N 208.961 180.770 240.085 18.732 -1.317 1.281 ODC 6UQ 10 6UQ OCT O4 O 0 1 N N N 209.453 178.093 240.926 17.820 -0.937 -1.308 OCT 6UQ 11 6UQ CCO C8 C 0 1 N N R 207.459 178.038 242.237 16.115 -2.014 0.053 CCO 6UQ 12 6UQ CCZ C9 C 0 1 N N N 208.286 178.446 243.463 17.068 -3.119 0.512 CCZ 6UQ 13 6UQ OCP O5 O 0 1 N N N 206.016 178.400 242.335 15.121 -1.812 1.053 OCP 6UQ 14 6UQ CCJ C10 C 0 1 N N R 205.252 178.037 241.121 14.229 -0.727 0.860 CCJ 6UQ 15 6UQ OCK O6 O 0 1 N N N 203.836 178.380 241.156 13.350 -0.632 2.005 OCK 6UQ 16 6UQ OCI O7 O 0 1 N N N 205.322 176.613 240.957 13.438 -0.971 -0.321 OCI 6UQ 17 6UQ CCD C11 C 0 1 N N R 204.046 176.339 240.429 12.086 -0.902 0.113 CCD 6UQ 18 6UQ CCC C12 C 0 1 N N R 203.703 174.892 240.597 11.073 -1.810 -0.555 CCC 6UQ 19 6UQ OCH O8 O 0 1 N N N 204.043 174.471 241.923 11.496 -3.194 -0.442 OCH 6UQ 20 6UQ CCU C13 C 0 1 N N N 204.643 173.264 241.722 11.125 -4.028 -1.426 CCU 6UQ 21 6UQ OCY O9 O 0 1 N N N 204.244 172.414 240.934 10.467 -3.615 -2.352 OCY 6UQ 22 6UQ CCV C14 C 0 1 N N N 205.938 173.019 242.469 11.527 -5.479 -1.376 CCV 6UQ 23 6UQ CCX C15 C 0 1 N N N 205.634 172.905 243.965 10.957 -6.123 -0.111 CCX 6UQ 24 6UQ CCW C16 C 0 1 N N N 206.899 174.163 242.142 10.980 -6.203 -2.608 CCW 6UQ 25 6UQ CCE C17 C 0 1 N N S 203.251 177.126 241.399 12.203 -1.376 1.591 CCE 6UQ 26 6UQ CCF C18 C 0 1 N N N 201.818 177.058 240.942 10.880 -1.045 2.255 CCF 6UQ 27 6UQ OCG O10 O 0 1 N N N 201.395 175.686 241.089 9.869 -1.814 1.582 OCG 6UQ 28 6UQ CCB C19 C 0 1 N N S 202.202 174.696 240.342 9.736 -1.607 0.180 CCB 6UQ 29 6UQ O1 O11 O 0 1 N N N 201.966 174.541 238.918 9.273 -0.275 -0.053 O1 6UQ 30 6UQ C1 C20 C 0 1 N N S 200.800 173.697 238.624 7.979 -0.006 0.491 C1 6UQ 31 6UQ C2 C21 C 0 1 N N S 200.830 172.231 239.201 7.640 1.473 0.292 C2 6UQ 32 6UQ C3 C22 C 0 1 N N S 199.526 171.544 238.831 6.227 1.741 0.822 C3 6UQ 33 6UQ O3 O12 O 0 1 N N N 199.547 170.183 239.306 5.874 3.103 0.575 O3 6UQ 34 6UQ O2 O13 O 0 1 N N N 200.920 172.166 240.647 7.696 1.794 -1.099 O2 6UQ 35 6UQ CDQ C23 C 0 1 N N N 201.628 171.017 241.146 8.982 2.230 -1.544 CDQ 6UQ 36 6UQ O5 O14 O 0 1 N N N 199.666 174.400 239.093 7.005 -0.811 -0.178 O5 6UQ 37 6UQ C5 C24 C 0 1 N N R 198.463 173.742 238.692 5.673 -0.638 0.309 C5 6UQ 38 6UQ C6 C25 C 0 1 N N N 197.368 174.758 239.001 4.726 -1.565 -0.457 C6 6UQ 39 6UQ O6 O15 O 0 1 N N N 197.170 175.644 237.868 5.058 -2.925 -0.173 O6 6UQ 40 6UQ CDO C26 C 0 1 N N N 198.269 176.501 237.499 4.229 -3.878 -0.841 CDO 6UQ 41 6UQ C4 C27 C 0 1 N N S 198.395 172.380 239.448 5.240 0.816 0.103 C4 6UQ 42 6UQ O4 O16 O 0 1 N N N 197.084 171.704 239.422 3.930 1.006 0.641 O4 6UQ 43 6UQ CBO C28 C 0 1 N N S 196.815 170.611 238.501 3.169 2.015 -0.025 CBO 6UQ 44 6UQ CBP C29 C 0 1 N N R 195.500 169.856 238.892 1.750 2.046 0.548 CBP 6UQ 45 6UQ OBQ O17 O 0 1 N N N 195.699 168.703 239.935 1.107 0.793 0.300 OBQ 6UQ 46 6UQ OBN O18 O 0 1 N N N 196.732 171.327 237.270 3.788 3.287 0.172 OBN 6UQ 47 6UQ CBM C30 C 0 1 N N R 196.290 170.505 236.206 3.118 4.370 -0.477 CBM 6UQ 48 6UQ CDK C31 C 0 1 N N N 196.488 171.257 234.899 3.882 5.670 -0.221 CDK 6UQ 49 6UQ CBL C32 C 0 1 N N S 194.830 170.300 236.445 1.697 4.495 0.078 CBL 6UQ 50 6UQ ODL O19 O 0 1 N N N 194.195 171.567 236.657 1.754 4.798 1.473 ODL 6UQ 51 6UQ CDM C33 C 0 1 N N N 193.005 171.572 235.860 0.676 5.613 1.936 CDM 6UQ 52 6UQ CBK C34 C 0 1 N N R 194.673 169.402 237.665 0.958 3.169 -0.128 CBK 6UQ 53 6UQ OBJ O20 O 0 1 N N N 193.306 169.418 238.081 -0.345 3.253 0.452 OBJ 6UQ 54 6UQ CBG C35 C 0 1 N N S 192.620 168.271 237.663 -1.326 2.446 -0.202 CBG 6UQ 55 6UQ CBF C36 C 0 1 N N N 191.106 168.423 237.932 -2.645 2.523 0.585 CBF 6UQ 56 6UQ OBH O21 O 0 1 N N N 192.904 168.042 236.252 -1.483 2.902 -1.542 OBH 6UQ 57 6UQ CBI C37 C 0 1 N N R 192.205 166.935 235.681 -2.515 2.271 -2.320 CBI 6UQ 58 6UQ CDI C38 C 0 1 N N N 192.543 166.791 234.201 -2.593 2.916 -3.705 CDI 6UQ 59 6UQ CBD C39 C 0 1 N N R 190.743 167.227 235.884 -3.818 2.483 -1.576 CBD 6UQ 60 6UQ OBE O22 O 0 1 N N N 189.885 166.234 235.322 -4.998 1.895 -2.104 OBE 6UQ 61 6UQ CBC C40 C 0 1 N N R 190.544 167.160 237.364 -3.682 1.751 -0.209 CBC 6UQ 62 6UQ CDJ C41 C 0 1 N N N 191.332 166.005 238.010 -3.254 0.296 -0.414 CDJ 6UQ 63 6UQ OBB O23 O 0 1 N N N 189.114 167.000 237.386 -5.035 1.816 0.246 OBB 6UQ 64 6UQ CAX C42 C 0 1 N N R 188.949 165.912 236.375 -5.798 1.543 -0.954 CAX 6UQ 65 6UQ CAW C43 C 0 1 N N N 187.518 165.844 235.846 -7.072 2.386 -0.945 CAW 6UQ 66 6UQ CAV C44 C 0 1 N N R 186.621 165.171 236.879 -7.949 1.962 0.237 CAV 6UQ 67 6UQ OBA O24 O 0 1 N N N 185.284 165.089 236.339 -9.181 2.685 0.202 OBA 6UQ 68 6UQ OAY O25 O 0 1 N N N 189.366 164.557 236.632 -6.122 0.156 -1.004 OAY 6UQ 69 6UQ CAZ C45 C 0 1 N N R 188.621 163.945 237.665 -6.906 -0.302 0.100 CAZ 6UQ 70 6UQ CDH C46 C 0 1 N N N 189.231 162.576 237.976 -7.181 -1.799 -0.056 CDH 6UQ 71 6UQ CAU C47 C 0 1 N N S 187.202 163.776 237.209 -8.233 0.460 0.132 CAU 6UQ 72 6UQ OAS O26 O 0 1 N N N 186.567 163.153 238.308 -8.998 0.039 1.264 OAS 6UQ 73 6UQ CAP C48 C 0 1 N N S 185.279 162.664 238.081 -10.248 -0.567 0.928 CAP 6UQ 74 6UQ CAO C49 C 0 1 N N N 185.313 161.188 237.725 -10.887 -1.154 2.189 CAO 6UQ 75 6UQ CAN C50 C 0 1 N N R 183.885 160.699 237.690 -12.252 -1.748 1.832 CAN 6UQ 76 6UQ OAT O27 O 0 1 N N N 183.851 159.290 237.416 -12.888 -2.233 3.016 OAT 6UQ 77 6UQ OAQ O28 O 0 1 N N N 184.717 162.859 239.371 -11.120 0.418 0.368 OAQ 6UQ 78 6UQ CAR C51 C 0 1 N N R 183.362 162.455 239.395 -12.395 -0.090 -0.029 CAR 6UQ 79 6UQ CDG C52 C 0 1 N N N 182.817 162.696 240.795 -13.228 1.041 -0.635 CDG 6UQ 80 6UQ OAL O29 O 0 1 N N N 181.917 160.494 239.087 -14.391 -1.228 0.784 OAL 6UQ 81 6UQ CAJ C53 C 0 1 N N N 180.957 161.027 238.272 -15.460 -0.406 0.789 CAJ 6UQ 82 6UQ OAK O30 O 0 1 N N N 181.094 161.971 237.493 -15.332 0.755 1.127 OAK 6UQ 83 6UQ CAD C54 C 0 1 Y N N 179.699 160.466 238.425 -16.780 -0.914 0.385 CAD 6UQ 84 6UQ CAC C55 C 0 1 Y N N 179.118 159.719 237.399 -17.645 -1.460 1.340 CAC 6UQ 85 6UQ CDF C56 C 0 1 N N N 179.796 159.494 236.208 -17.225 -1.528 2.786 CDF 6UQ 86 6UQ CAB C57 C 0 1 Y N N 177.847 159.179 237.571 -18.879 -1.934 0.959 CAB 6UQ 87 6UQ CLAI CL1 CL 0 0 N N N 177.119 158.242 236.314 -19.951 -2.610 2.145 CLAI 6UQ 88 6UQ CAA C58 C 0 1 Y N N 177.176 159.404 238.763 -19.272 -1.872 -0.376 CAA 6UQ 89 6UQ OAH O31 O 0 1 N N N 175.938 158.879 238.930 -20.492 -2.341 -0.744 OAH 6UQ 90 6UQ CAF C59 C 0 1 Y N N 177.721 160.145 239.792 -18.423 -1.333 -1.331 CAF 6UQ 91 6UQ CLAG CL2 CL 0 0 N N N 176.861 160.399 241.225 -18.920 -1.260 -2.993 CLAG 6UQ 92 6UQ CAE C60 C 0 1 Y N N 178.978 160.680 239.593 -17.180 -0.848 -0.959 CAE 6UQ 93 6UQ ODD O32 O 0 1 N N N 179.540 161.371 240.613 -16.349 -0.316 -1.890 ODD 6UQ 94 6UQ CDE C61 C 0 1 N N N 180.077 160.315 241.442 -15.447 -1.211 -2.543 CDE 6UQ 95 6UQ H1 H1 H 0 1 N N N 183.866 160.417 239.802 -13.294 0.139 1.917 H1 6UQ 96 6UQ H2 H2 H 0 1 N N N 205.824 179.829 240.085 15.671 0.677 1.586 H2 6UQ 97 6UQ H3 H3 H 0 1 N N N 206.617 178.766 236.893 14.777 2.772 -1.357 H3 6UQ 98 6UQ H4 H4 H 0 1 N N N 206.115 180.239 237.791 15.576 3.415 0.099 H4 6UQ 99 6UQ H5 H5 H 0 1 N N N 207.398 177.263 239.576 15.326 0.086 -1.422 H5 6UQ 100 6UQ H6 H6 H 0 1 N N N 209.056 180.316 242.098 17.039 -0.304 1.895 H6 6UQ 101 6UQ H7 H7 H 0 1 N N N 206.632 180.575 242.498 17.591 1.801 0.884 H7 6UQ 102 6UQ H8 H8 H 0 1 N N N 207.376 182.049 241.791 19.102 1.201 1.610 H8 6UQ 103 6UQ H9 H9 H 0 1 N N N 206.397 180.954 240.758 18.839 1.059 -0.145 H9 6UQ 104 6UQ H10 H10 H 0 1 N N N 209.093 181.702 240.214 19.273 -1.135 2.062 H10 6UQ 105 6UQ H11 H11 H 0 1 N N N 209.965 178.305 241.698 18.482 -1.624 -1.151 H11 6UQ 106 6UQ H12 H12 H 0 1 N N N 207.535 176.946 242.128 15.631 -2.326 -0.873 H12 6UQ 107 6UQ H13 H13 H 0 1 N N N 207.839 178.010 244.369 17.459 -2.874 1.500 H13 6UQ 108 6UQ H14 H14 H 0 1 N N N 209.316 178.078 243.349 16.530 -4.066 0.559 H14 6UQ 109 6UQ H15 H15 H 0 1 N N N 208.295 179.542 243.550 17.894 -3.204 -0.194 H15 6UQ 110 6UQ H16 H16 H 0 1 N N N 203.910 176.683 239.393 11.738 0.130 0.076 H16 6UQ 111 6UQ H17 H17 H 0 1 N N N 204.265 174.301 239.859 10.966 -1.539 -1.606 H17 6UQ 112 6UQ H18 H18 H 0 1 N N N 206.380 172.073 242.123 12.615 -5.554 -1.363 H18 6UQ 113 6UQ H19 H19 H 0 1 N N N 206.569 172.727 244.517 11.248 -7.173 -0.074 H19 6UQ 114 6UQ H20 H20 H 0 1 N N N 205.172 173.839 244.317 11.347 -5.608 0.767 H20 6UQ 115 6UQ H21 H21 H 0 1 N N N 204.942 172.067 244.136 9.870 -6.048 -0.123 H21 6UQ 116 6UQ H22 H22 H 0 1 N N N 207.849 174.008 242.674 11.386 -5.744 -3.509 H22 6UQ 117 6UQ H23 H23 H 0 1 N N N 207.085 174.187 241.058 11.271 -7.253 -2.572 H23 6UQ 118 6UQ H24 H24 H 0 1 N N N 206.454 175.118 242.459 9.892 -6.128 -2.620 H24 6UQ 119 6UQ H25 H25 H 0 1 N N N 203.374 176.771 242.433 12.406 -2.446 1.635 H25 6UQ 120 6UQ H26 H26 H 0 1 N N N 201.742 177.366 239.889 10.915 -1.318 3.310 H26 6UQ 121 6UQ H27 H27 H 0 1 N N N 201.192 177.715 241.563 10.668 0.019 2.152 H27 6UQ 122 6UQ H28 H28 H 0 1 N N N 201.963 173.722 240.793 9.003 -2.310 -0.215 H28 6UQ 123 6UQ H29 H29 H 0 1 N N N 200.723 173.601 237.531 7.976 -0.240 1.555 H29 6UQ 124 6UQ H30 H30 H 0 1 N N N 201.670 171.690 238.742 8.356 2.088 0.837 H30 6UQ 125 6UQ H31 H31 H 0 1 N N N 199.416 171.557 237.737 6.197 1.545 1.894 H31 6UQ 126 6UQ H32 H32 H 0 1 N N N 198.732 169.754 239.075 6.462 3.745 0.995 H32 6UQ 127 6UQ H33 H33 H 0 1 N N N 201.649 171.047 242.245 8.941 2.454 -2.610 H33 6UQ 128 6UQ H34 H34 H 0 1 N N N 201.119 170.100 240.814 9.271 3.127 -0.995 H34 6UQ 129 6UQ H35 H35 H 0 1 N N N 202.658 171.025 240.760 9.715 1.443 -1.365 H35 6UQ 130 6UQ H36 H36 H 0 1 N N N 198.475 173.544 237.610 5.639 -0.881 1.371 H36 6UQ 131 6UQ H37 H37 H 0 1 N N N 197.661 175.352 239.879 3.699 -1.370 -0.148 H37 6UQ 132 6UQ H38 H38 H 0 1 N N N 196.429 174.226 239.215 4.825 -1.382 -1.527 H38 6UQ 133 6UQ H39 H39 H 0 1 N N N 197.982 177.113 236.631 3.192 -3.731 -0.541 H39 6UQ 134 6UQ H40 H40 H 0 1 N N N 198.521 177.158 238.344 4.318 -3.743 -1.919 H40 6UQ 135 6UQ H41 H41 H 0 1 N N N 199.143 175.885 237.240 4.546 -4.886 -0.574 H41 6UQ 136 6UQ H42 H42 H 0 1 N N N 198.662 172.575 240.497 5.235 1.047 -0.962 H42 6UQ 137 6UQ H43 H43 H 0 1 N N N 197.652 169.897 238.489 3.125 1.793 -1.092 H43 6UQ 138 6UQ H44 H44 H 0 1 N N N 194.878 170.605 239.404 1.794 2.226 1.622 H44 6UQ 139 6UQ H45 H45 H 0 1 N N N 196.210 169.024 240.669 1.558 0.035 0.696 H45 6UQ 140 6UQ H46 H46 H 0 1 N N N 196.821 169.542 236.180 3.074 4.179 -1.549 H46 6UQ 141 6UQ H47 H47 H 0 1 N N N 197.563 171.409 234.722 3.859 5.902 0.844 H47 6UQ 142 6UQ H48 H48 H 0 1 N N N 196.059 170.673 234.071 4.917 5.554 -0.545 H48 6UQ 143 6UQ H49 H49 H 0 1 N N N 195.985 172.233 234.958 3.416 6.482 -0.780 H49 6UQ 144 6UQ H50 H50 H 0 1 N N N 194.387 169.796 235.573 1.170 5.292 -0.447 H50 6UQ 145 6UQ H51 H51 H 0 1 N N N 192.480 172.530 235.990 0.847 5.885 2.978 H51 6UQ 146 6UQ H52 H52 H 0 1 N N N 193.273 171.441 234.801 0.618 6.517 1.329 H52 6UQ 147 6UQ H53 H53 H 0 1 N N N 192.348 170.748 236.177 -0.259 5.059 1.854 H53 6UQ 148 6UQ H54 H54 H 0 1 N N N 194.976 168.379 237.396 0.869 2.963 -1.195 H54 6UQ 149 6UQ H55 H55 H 0 1 N N N 192.974 167.403 238.238 -0.982 1.412 -0.218 H55 6UQ 150 6UQ H56 H56 H 0 1 N N N 190.698 169.306 237.417 -2.518 2.071 1.569 H56 6UQ 151 6UQ H57 H57 H 0 1 N N N 190.900 168.499 239.010 -2.955 3.563 0.691 H57 6UQ 152 6UQ H58 H58 H 0 1 N N N 192.468 166.003 236.203 -2.310 1.205 -2.416 H58 6UQ 153 6UQ H59 H59 H 0 1 N N N 193.616 166.579 234.088 -2.776 3.985 -3.598 H59 6UQ 154 6UQ H60 H60 H 0 1 N N N 191.959 165.965 233.770 -1.653 2.759 -4.233 H60 6UQ 155 6UQ H61 H61 H 0 1 N N N 192.297 167.726 233.676 -3.408 2.463 -4.271 H61 6UQ 156 6UQ H62 H62 H 0 1 N N N 190.498 168.231 235.508 -3.978 3.548 -1.410 H62 6UQ 157 6UQ H63 H63 H 0 1 N N N 191.152 166.000 239.095 -2.292 0.269 -0.924 H63 6UQ 158 6UQ H64 H64 H 0 1 N N N 191.001 165.049 237.579 -3.166 -0.196 0.554 H64 6UQ 159 6UQ H65 H65 H 0 1 N N N 192.406 166.141 237.817 -4.000 -0.221 -1.018 H65 6UQ 160 6UQ H66 H66 H 0 1 N N N 187.151 166.863 235.651 -6.810 3.440 -0.844 H66 6UQ 161 6UQ H67 H67 H 0 1 N N N 187.500 165.263 234.912 -7.616 2.233 -1.877 H67 6UQ 162 6UQ H68 H68 H 0 1 N N N 186.619 165.777 237.797 -7.429 2.170 1.171 H68 6UQ 163 6UQ H69 H69 H 0 1 N N N 184.712 164.671 236.972 -9.076 3.645 0.256 H69 6UQ 164 6UQ H70 H70 H 0 1 N N N 188.641 164.562 238.576 -6.364 -0.127 1.029 H70 6UQ 165 6UQ H71 H71 H 0 1 N N N 188.657 162.092 238.780 -6.237 -2.333 -0.167 H71 6UQ 166 6UQ H72 H72 H 0 1 N N N 189.200 161.947 237.074 -7.705 -2.167 0.826 H72 6UQ 167 6UQ H73 H73 H 0 1 N N N 190.275 162.704 238.298 -7.798 -1.965 -0.940 H73 6UQ 168 6UQ H74 H74 H 0 1 N N N 187.166 163.141 236.311 -8.792 0.258 -0.781 H74 6UQ 169 6UQ H75 H75 H 0 1 N N N 184.744 163.235 237.308 -10.083 -1.361 0.200 H75 6UQ 170 6UQ H76 H76 H 0 1 N N N 185.883 160.631 238.484 -10.243 -1.936 2.592 H76 6UQ 171 6UQ H77 H77 H 0 1 N N N 185.782 161.050 236.740 -11.014 -0.368 2.933 H77 6UQ 172 6UQ H78 H78 H 0 1 N N N 183.325 161.255 236.924 -12.120 -2.568 1.125 H78 6UQ 173 6UQ H79 H79 H 0 1 N N N 182.949 158.992 237.396 -12.389 -2.922 3.476 H79 6UQ 174 6UQ H80 H80 H 0 1 N N N 182.768 163.029 238.668 -12.258 -0.878 -0.769 H80 6UQ 175 6UQ H81 H81 H 0 1 N N N 182.881 163.768 241.034 -13.365 1.829 0.105 H81 6UQ 176 6UQ H82 H82 H 0 1 N N N 181.767 162.372 240.840 -12.712 1.445 -1.506 H82 6UQ 177 6UQ H83 H83 H 0 1 N N N 183.409 162.122 241.523 -14.201 0.654 -0.937 H83 6UQ 178 6UQ H84 H84 H 0 1 N N N 179.560 160.297 235.494 -16.717 -2.474 2.972 H84 6UQ 179 6UQ H85 H85 H 0 1 N N N 180.879 159.481 236.400 -16.549 -0.703 3.007 H85 6UQ 180 6UQ H86 H86 H 0 1 N N N 179.486 158.526 235.787 -18.106 -1.457 3.424 H86 6UQ 181 6UQ H87 H87 H 0 1 N N N 175.607 159.115 239.788 -21.195 -1.678 -0.711 H87 6UQ 182 6UQ H88 H88 H 0 1 N N N 180.570 160.754 242.322 -14.842 -0.658 -3.261 H88 6UQ 183 6UQ H89 H89 H 0 1 N N N 179.260 159.655 241.770 -14.796 -1.675 -1.801 H89 6UQ 184 6UQ H90 H90 H 0 1 N N N 180.810 159.732 240.864 -16.013 -1.984 -3.063 H90 6UQ 185 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6UQ CDI CBI SING N N 1 6UQ CDK CBM SING N N 2 6UQ OBE CBD SING N N 3 6UQ OBE CAX SING N N 4 6UQ CBI CBD SING N N 5 6UQ CBI OBH SING N N 6 6UQ CAW CAX SING N N 7 6UQ CAW CAV SING N N 8 6UQ CDM ODL SING N N 9 6UQ CBD CBC SING N N 10 6UQ CBM CBL SING N N 11 6UQ CBM OBN SING N N 12 6UQ CDF CAC SING N N 13 6UQ OBH CBG SING N N 14 6UQ CLAI CAB SING N N 15 6UQ OBA CAV SING N N 16 6UQ CAX OAY SING N N 17 6UQ CAX OBB SING N N 18 6UQ CBL ODL SING N N 19 6UQ CBL CBK SING N N 20 6UQ OAY CAZ SING N N 21 6UQ CAV CAU SING N N 22 6UQ CAU CAZ SING N N 23 6UQ CAU OAS SING N N 24 6UQ OBN CBO SING N N 25 6UQ CBC OBB SING N N 26 6UQ CBC CBF SING N N 27 6UQ CBC CDJ SING N N 28 6UQ CAC CAB DOUB Y N 29 6UQ CAC CAD SING Y N 30 6UQ OAT CAN SING N N 31 6UQ OAK CAJ DOUB N N 32 6UQ CDO O6 SING N N 33 6UQ CAB CAA SING Y N 34 6UQ CBG CBF SING N N 35 6UQ CBG OBJ SING N N 36 6UQ CBK OBJ SING N N 37 6UQ CBK CBP SING N N 38 6UQ CAZ CDH SING N N 39 6UQ CAN CAO SING N N 40 6UQ CAN CAM SING N N 41 6UQ CAO CAP SING N N 42 6UQ O6 C6 SING N N 43 6UQ CCR OCQ SING N N 44 6UQ CCR OCS SING N N 45 6UQ CAP OAS SING N N 46 6UQ CAP OAQ SING N N 47 6UQ CAJ CAD SING N N 48 6UQ CAJ OAL SING N N 49 6UQ CAD CAE DOUB Y N 50 6UQ CBO CBP SING N N 51 6UQ CBO O4 SING N N 52 6UQ OCQ CCL SING N N 53 6UQ C1 O1 SING N N 54 6UQ C1 O5 SING N N 55 6UQ C1 C2 SING N N 56 6UQ OCS CCM SING N N 57 6UQ C5 C6 SING N N 58 6UQ C5 O5 SING N N 59 6UQ C5 C4 SING N N 60 6UQ CAA OAH SING N N 61 6UQ CAA CAF DOUB Y N 62 6UQ C3 C2 SING N N 63 6UQ C3 O3 SING N N 64 6UQ C3 C4 SING N N 65 6UQ CBP OBQ SING N N 66 6UQ O1 CCB SING N N 67 6UQ CAM OAL SING N N 68 6UQ CAM CAR SING N N 69 6UQ C2 O2 SING N N 70 6UQ OAQ CAR SING N N 71 6UQ CAR CDG SING N N 72 6UQ O4 C4 SING N N 73 6UQ CAE CAF SING Y N 74 6UQ CAE ODD SING N N 75 6UQ CAF CLAG SING N N 76 6UQ CCM CCL SING N N 77 6UQ CCM CCN SING N N 78 6UQ CCL CCJ SING N N 79 6UQ ODC CDA SING N N 80 6UQ CCB CCC SING N N 81 6UQ CCB OCG SING N N 82 6UQ CCD CCC SING N N 83 6UQ CCD OCI SING N N 84 6UQ CCD CCE SING N N 85 6UQ CCC OCH SING N N 86 6UQ ODD CDE SING N N 87 6UQ O2 CDQ SING N N 88 6UQ OCT CCN SING N N 89 6UQ OCY CCU DOUB N N 90 6UQ CCF OCG SING N N 91 6UQ CCF CCE SING N N 92 6UQ OCI CCJ SING N N 93 6UQ CCN CDA SING N N 94 6UQ CCN CCO SING N N 95 6UQ CCJ OCK SING N N 96 6UQ CCJ OCP SING N N 97 6UQ OCK CCE SING N N 98 6UQ CDA CDB SING N N 99 6UQ CCU OCH SING N N 100 6UQ CCU CCV SING N N 101 6UQ CCW CCV SING N N 102 6UQ CCO OCP SING N N 103 6UQ CCO CCZ SING N N 104 6UQ CCV CCX SING N N 105 6UQ CAM H1 SING N N 106 6UQ CCL H2 SING N N 107 6UQ CCR H3 SING N N 108 6UQ CCR H4 SING N N 109 6UQ CCM H5 SING N N 110 6UQ CDA H6 SING N N 111 6UQ CDB H7 SING N N 112 6UQ CDB H8 SING N N 113 6UQ CDB H9 SING N N 114 6UQ ODC H10 SING N N 115 6UQ OCT H11 SING N N 116 6UQ CCO H12 SING N N 117 6UQ CCZ H13 SING N N 118 6UQ CCZ H14 SING N N 119 6UQ CCZ H15 SING N N 120 6UQ CCD H16 SING N N 121 6UQ CCC H17 SING N N 122 6UQ CCV H18 SING N N 123 6UQ CCX H19 SING N N 124 6UQ CCX H20 SING N N 125 6UQ CCX H21 SING N N 126 6UQ CCW H22 SING N N 127 6UQ CCW H23 SING N N 128 6UQ CCW H24 SING N N 129 6UQ CCE H25 SING N N 130 6UQ CCF H26 SING N N 131 6UQ CCF H27 SING N N 132 6UQ CCB H28 SING N N 133 6UQ C1 H29 SING N N 134 6UQ C2 H30 SING N N 135 6UQ C3 H31 SING N N 136 6UQ O3 H32 SING N N 137 6UQ CDQ H33 SING N N 138 6UQ CDQ H34 SING N N 139 6UQ CDQ H35 SING N N 140 6UQ C5 H36 SING N N 141 6UQ C6 H37 SING N N 142 6UQ C6 H38 SING N N 143 6UQ CDO H39 SING N N 144 6UQ CDO H40 SING N N 145 6UQ CDO H41 SING N N 146 6UQ C4 H42 SING N N 147 6UQ CBO H43 SING N N 148 6UQ CBP H44 SING N N 149 6UQ OBQ H45 SING N N 150 6UQ CBM H46 SING N N 151 6UQ CDK H47 SING N N 152 6UQ CDK H48 SING N N 153 6UQ CDK H49 SING N N 154 6UQ CBL H50 SING N N 155 6UQ CDM H51 SING N N 156 6UQ CDM H52 SING N N 157 6UQ CDM H53 SING N N 158 6UQ CBK H54 SING N N 159 6UQ CBG H55 SING N N 160 6UQ CBF H56 SING N N 161 6UQ CBF H57 SING N N 162 6UQ CBI H58 SING N N 163 6UQ CDI H59 SING N N 164 6UQ CDI H60 SING N N 165 6UQ CDI H61 SING N N 166 6UQ CBD H62 SING N N 167 6UQ CDJ H63 SING N N 168 6UQ CDJ H64 SING N N 169 6UQ CDJ H65 SING N N 170 6UQ CAW H66 SING N N 171 6UQ CAW H67 SING N N 172 6UQ CAV H68 SING N N 173 6UQ OBA H69 SING N N 174 6UQ CAZ H70 SING N N 175 6UQ CDH H71 SING N N 176 6UQ CDH H72 SING N N 177 6UQ CDH H73 SING N N 178 6UQ CAU H74 SING N N 179 6UQ CAP H75 SING N N 180 6UQ CAO H76 SING N N 181 6UQ CAO H77 SING N N 182 6UQ CAN H78 SING N N 183 6UQ OAT H79 SING N N 184 6UQ CAR H80 SING N N 185 6UQ CDG H81 SING N N 186 6UQ CDG H82 SING N N 187 6UQ CDG H83 SING N N 188 6UQ CDF H84 SING N N 189 6UQ CDF H85 SING N N 190 6UQ CDF H86 SING N N 191 6UQ OAH H87 SING N N 192 6UQ CDE H88 SING N N 193 6UQ CDE H89 SING N N 194 6UQ CDE H90 SING N N 195 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6UQ SMILES ACDLabs 12.01 "C%11(OC(c1c(c(c(c(c1C)Cl)O)Cl)OC)=O)C(OC(OC%10C(CC9(OC8C(OC(OC7C(C(OC6C(C(C(OC5C(C4OC3(C2OCOC2C(C(C)O)(C(O3)C)O)OC4CO5)OC(C(C)C)=O)OC6COC)OC)O)OC(C7OC)C)O)CC8(O9)C)C)OC%10C)O)CC%11O)C" 6UQ InChI InChI 1.03 "InChI=1S/C61H90Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-34,39-45,47-52,55-57,64-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59-,60-,61-/m1/s1" 6UQ InChIKey InChI 1.03 AEIFATUAVHHRBC-JOYRSTEWSA-N 6UQ SMILES_CANONICAL CACTVS 3.385 "COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([C@H](C)O)[C@@H]5OCO[C@@H]45)O[C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@]8(C)O[C@@]9(C[C@@H](O)[C@H](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O" 6UQ SMILES CACTVS 3.385 "COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH](C)[C](O)([CH](C)O)[CH]5OCO[CH]45)O[CH]3[CH]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH]6O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C]9(C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(=O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O%10)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O" 6UQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@H](O[C@]4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[C@H]2[C@H]([C@]([C@H](O1)C)([C@H](C)O)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C" 6UQ SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2O)OC3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C(OC(C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8)OC1(O9)C2C(C(C(O1)C)(C(C)O)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6UQ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7aR,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name)" 6UQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(2~{R},3~{S},4~{R},6~{S})-6-[(2~{R},2'~{R},3'~{S},3~{a}~{R},4~{R},4'~{R},6~{S},7~{a}~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(2~{R},3~{a}~{S},3'~{a}~{R},6~{S},6'~{R},7~{R},7'~{R},7~{a}~{R},7'~{a}~{R})-6'-methyl-7-(2-methylpropanoyloxy)-7'-oxidanyl-7'-[(1~{S})-1-oxidanylethyl]spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7~{a}-dihydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-5-methoxy-2-(methoxymethyl)-4-oxidanyl-oxan-3-yl]oxy-5-methoxy-6-methyl-3-oxidanyl-oxan-4-yl]oxy-2',4,7~{a}-trimethyl-4'-oxidanyl-spiro[3~{a},4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-methoxy-6-methyl-4-oxidanyl-benzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6UQ "Create component" 2016-06-28 RCSB 6UQ "Other modification" 2016-08-02 RCSB 6UQ "Initial release" 2016-08-17 RCSB 6UQ "Other modification" 2020-06-01 RCSB 6UQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6UQ _pdbx_chem_comp_synonyms.name "Avilamycin C" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##