data_423 # _chem_comp.id 423 _chem_comp.name ;(1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H75 N13 O27" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-19 _chem_comp.pdbx_modified_date 2015-07-24 _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 1266.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 423 _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 4XQA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 423 OBN O1 O 0 1 N N N -0.466 1.657 4.673 1.761 12.264 4.491 OBN 423 1 423 CBM C1 C 0 1 N N N -1.377 1.647 3.564 2.242 12.471 3.162 CBM 423 2 423 CBK C2 C 0 1 N N R -0.613 1.879 2.267 1.486 11.554 2.198 CBK 423 3 423 OBL O2 O 0 1 N N N 0.410 0.891 2.093 0.108 11.931 2.164 OBL 423 4 423 CBI C3 C 0 1 N N R -1.556 1.912 1.061 2.084 11.684 0.796 CBI 423 5 423 OBJ O3 O 0 1 N N N -2.374 3.084 1.181 3.462 11.307 0.829 OBJ 423 6 423 CBC C4 C 0 1 N N R -0.613 2.042 -0.129 1.328 10.767 -0.168 CBC 423 7 423 OBD O4 O 0 1 N N N 0.146 3.212 0.069 1.342 9.430 0.336 OBD 423 8 423 CAY C5 C 0 1 N N R -1.413 2.146 -1.444 2.005 10.801 -1.541 CAY 423 9 423 NAX N1 N 0 1 N N N -2.263 0.935 -1.585 1.941 12.159 -2.086 NAX 423 10 423 CAV C6 C 0 1 N N N -3.563 0.959 -1.877 2.854 12.567 -2.988 CAV 423 11 423 OAU O5 O 0 1 N N N -4.251 1.967 -1.991 3.730 11.810 -3.350 OAU 423 12 423 CAW C7 C 0 1 N N N -4.223 -0.418 -1.969 2.789 13.965 -3.548 CAW 423 13 423 CAZ C8 C 0 1 N N S -0.411 2.284 -2.617 1.278 9.835 -2.483 CAZ 423 14 423 OBA O6 O 0 1 N N N -1.106 2.511 -3.879 1.948 9.805 -3.745 OBA 423 15 423 CBB C9 C 0 1 N N N 0.354 3.548 -2.315 1.286 8.434 -1.865 CBB 423 16 423 CBE C10 C 0 1 N N R 1.069 3.406 -0.967 0.637 8.492 -0.480 CBE 423 17 423 CBF C11 C 0 1 N N N 2.175 2.269 -0.891 -0.800 8.924 -0.616 CBF 423 18 423 OBG O7 O 0 1 N N N 2.270 1.537 0.141 -1.099 10.071 -1.246 OBG 423 19 423 OBH O8 O 0 1 N N N 3.009 2.207 -1.821 -1.683 8.238 -0.157 OBH 423 20 423 OCL O9 O 0 1 N N N 1.763 4.613 -0.711 0.691 7.199 0.126 OCL 423 21 423 CCM C12 C 0 1 N N N 2.418 4.688 0.539 2.017 6.728 0.374 CCM 423 22 423 CCV C13 C 0 1 Y N N 3.063 6.084 0.573 1.957 5.331 0.936 CCV 423 23 423 CCR C14 C 0 1 Y N N 2.345 7.236 0.226 0.842 4.602 1.177 CCR 423 24 423 NCU N2 N 0 1 Y N N 3.875 6.485 1.676 2.995 4.565 1.291 NCU 423 25 423 NCT N3 N 0 1 Y N N 3.609 7.705 1.897 2.552 3.439 1.727 NCT 423 26 423 NCS N4 N 0 1 Y N N 2.721 8.181 1.096 1.266 3.418 1.676 NCS 423 27 423 CDH C15 C 0 1 N N N 2.204 9.626 1.125 0.409 2.303 2.086 CDH 423 28 423 CDL C16 C 0 1 N N N 3.298 10.556 0.595 0.834 1.034 1.344 CDL 423 29 423 NDK N5 N 0 1 N N N 3.717 10.222 -0.772 -0.025 -0.085 1.754 NDK 423 30 423 CDM C17 C 0 1 N N N 5.168 10.003 -0.848 -1.411 0.128 1.317 CDM 423 31 423 CDI C18 C 0 1 N N N 5.694 9.156 -2.036 -2.339 -0.817 2.083 CDI 423 32 423 NCX N6 N 0 1 Y N N 5.477 9.638 -3.422 -3.717 -0.628 1.623 NCX 423 33 423 CCW C19 C 0 1 Y N N 4.948 9.154 -4.557 -4.534 -1.597 1.150 CCW 423 34 423 NCY N7 N 0 1 Y N N 5.902 10.770 -3.607 -4.359 0.487 1.604 NCY 423 35 423 NCZ N8 N 0 1 Y N N 5.739 11.132 -4.669 -5.547 0.307 1.142 NCZ 423 36 423 CDA C20 C 0 1 Y N N 5.145 10.186 -5.369 -5.703 -0.987 0.843 CDA 423 37 423 CCP C21 C 0 1 N N N 4.791 10.362 -6.838 -6.938 -1.639 0.275 CCP 423 38 423 OCO O10 O 0 1 N N N 3.375 10.273 -6.948 -6.700 -3.037 0.098 OCO 423 39 423 CAK C22 C 0 1 N N R 2.946 10.018 -8.278 -7.788 -3.739 -0.507 CAK 423 40 423 CAL C23 C 0 1 N N N 3.409 11.296 -9.095 -7.465 -5.210 -0.567 CAL 423 41 423 OAM O11 O 0 1 N N N 2.817 12.369 -8.885 -8.323 -6.062 -1.150 OAM 423 42 423 OAN O12 O 0 1 N N N 4.432 11.216 -9.831 -6.435 -5.622 -0.089 OAN 423 43 423 OAJ O13 O 0 1 N N N 3.608 8.879 -8.804 -8.972 -3.542 0.268 OAJ 423 44 423 CAH C24 C 0 1 N N N 1.462 9.773 -8.234 -8.013 -3.208 -1.925 CAH 423 45 423 CAF C25 C 0 1 N N S 0.936 9.483 -9.627 -9.218 -3.923 -2.544 CAF 423 46 423 OAG O14 O 0 1 N N N -0.485 9.234 -9.502 -9.481 -3.382 -3.840 OAG 423 47 423 CAE C26 C 0 1 N N R 1.691 8.238 -10.101 -10.440 -3.714 -1.644 CAE 423 48 423 NAD N9 N 0 1 N N N 1.288 7.890 -11.476 -11.581 -4.454 -2.188 NAD 423 49 423 CAB C27 C 0 1 N N N 0.540 6.801 -11.793 -12.352 -3.897 -3.144 CAB 423 50 423 OAA O15 O 0 1 N N N 0.146 5.936 -10.997 -12.100 -2.784 -3.553 OAA 423 51 423 CAC C28 C 0 1 N N N 0.241 6.632 -13.274 -13.526 -4.659 -3.703 CAC 423 52 423 CAI C29 C 0 1 N N R 3.207 8.562 -10.118 -10.121 -4.226 -0.237 CAI 423 53 423 CAO C30 C 0 1 N N R 4.015 7.346 -10.579 -11.315 -3.966 0.683 CAO 423 54 423 OAP O16 O 0 1 N N N 3.828 6.244 -9.690 -11.653 -2.578 0.645 OAP 423 55 423 CAQ C31 C 0 1 N N R 5.493 7.771 -10.432 -10.951 -4.362 2.116 CAQ 423 56 423 OAR O17 O 0 1 N N N 5.751 9.034 -11.079 -10.613 -5.750 2.154 OAR 423 57 423 CAS C32 C 0 1 N N N 6.446 6.686 -10.906 -12.145 -4.103 3.036 CAS 423 58 423 OAT O18 O 0 1 N N N 7.794 7.108 -10.680 -11.769 -4.363 4.390 OAT 423 59 423 CDJ C33 C 0 1 N N N 3.007 10.626 -1.999 0.496 -1.362 1.249 CDJ 423 60 423 CDG C34 C 0 1 N N N 2.826 12.151 -2.167 1.700 -1.790 2.091 CDG 423 61 423 NDC N10 N 0 1 Y N N 1.872 12.853 -1.225 2.284 -3.007 1.523 NDC 423 62 423 CDB C35 C 0 1 Y N N 0.568 12.628 -1.415 3.577 -3.171 1.158 CDB 423 63 423 NDD N11 N 0 1 Y N N 2.010 13.619 -0.329 1.658 -4.108 1.292 NDD 423 64 423 NDE N12 N 0 1 Y N N 0.902 13.965 0.186 2.461 -4.979 0.792 NDE 423 65 423 CDF C36 C 0 1 Y N N -0.044 13.359 -0.496 3.679 -4.436 0.688 CDF 423 66 423 CCJ C37 C 0 1 N N N -1.550 13.476 -0.227 4.922 -5.103 0.158 CCJ 423 67 423 OCI O19 O 0 1 N N N -2.197 12.324 -0.747 6.017 -4.187 0.219 OCI 423 68 423 CBY C38 C 0 1 N N R -3.572 12.402 -0.964 7.236 -4.701 -0.323 CBY 423 69 423 CBZ C39 C 0 1 N N N -4.156 12.729 0.474 8.346 -3.709 -0.093 CBZ 423 70 423 OCA O20 O 0 1 N N N -4.558 13.895 0.727 8.130 -2.692 0.522 OCA 423 71 423 OCB O21 O 0 1 N N N -4.152 11.841 1.346 9.576 -3.955 -0.571 OCB 423 72 423 OBX O22 O 0 1 N N N -3.871 13.474 -1.807 7.559 -5.936 0.319 OBX 423 73 423 CBV C40 C 0 1 N N N -4.029 11.097 -1.567 7.066 -4.938 -1.826 CBV 423 74 423 CBT C41 C 0 1 N N S -5.514 11.147 -1.827 8.356 -5.545 -2.388 CBT 423 75 423 OBU O23 O 0 1 N N N -5.910 9.933 -2.431 8.182 -5.835 -3.776 OBU 423 76 423 CBS C42 C 0 1 N N R -5.746 12.326 -2.807 8.672 -6.836 -1.628 CBS 423 77 423 NBR N13 N 0 1 N N N -7.176 12.488 -3.118 9.943 -7.387 -2.107 NBR 423 78 423 CBP C43 C 0 1 N N N -7.720 12.265 -4.340 9.966 -8.182 -3.195 CBP 423 79 423 OBO O24 O 0 1 N N N -7.058 11.958 -5.349 8.934 -8.441 -3.778 OBO 423 80 423 CBQ C44 C 0 1 N N N -9.233 12.502 -4.434 11.273 -8.748 -3.687 CBQ 423 81 423 CBW C45 C 0 1 N N R -5.240 13.626 -2.121 8.780 -6.526 -0.133 CBW 423 82 423 CCC C46 C 0 1 N N R -5.425 14.844 -3.020 9.037 -7.822 0.640 CCC 423 83 423 OCD O25 O 0 1 N N N -4.591 14.693 -4.176 8.017 -8.773 0.327 OCD 423 84 423 CCE C47 C 0 1 N N R -4.871 16.043 -2.220 9.020 -7.531 2.142 CCE 423 85 423 OCF O26 O 0 1 N N N -5.377 16.115 -0.864 10.040 -6.580 2.454 OCF 423 86 423 CCG C48 C 0 1 N N N -5.134 17.341 -2.985 9.277 -8.827 2.914 CCG 423 87 423 OCH O27 O 0 1 N N N -4.587 18.451 -2.236 9.146 -8.580 4.316 OCH 423 88 423 H1 H1 H 0 1 N N N -0.947 1.512 5.480 2.197 12.814 5.157 H1 423 89 423 H2 H2 H 0 1 N N N -2.122 2.445 3.697 2.083 13.510 2.875 H2 423 90 423 H3 H3 H 0 1 N N N -1.886 0.673 3.519 3.307 12.242 3.121 H3 423 91 423 H4 H4 H 0 1 N N N -0.136 2.868 2.338 1.572 10.521 2.536 H4 423 92 423 H5 H5 H 0 1 N N N 0.981 0.889 2.852 -0.044 12.840 1.872 H5 423 93 423 H6 H6 H 0 1 N N N -2.150 0.988 0.998 1.998 12.717 0.458 H6 423 94 423 H7 H7 H 0 1 N N N -2.956 2.990 1.926 3.614 10.398 1.121 H7 423 95 423 H8 H8 H 0 1 N N N 0.037 1.156 -0.175 0.298 11.110 -0.262 H8 423 96 423 H9 H9 H 0 1 N N N -2.047 3.044 -1.408 3.047 10.497 -1.441 H9 423 97 423 H10 H10 H 0 1 N N N -1.831 0.043 -1.452 1.240 12.765 -1.796 H10 423 98 423 H11 H11 H 0 1 N N N -5.303 -0.297 -2.137 3.376 14.636 -2.921 H11 423 99 423 H12 H12 H 0 1 N N N -3.783 -0.980 -2.806 3.190 13.969 -4.562 H12 423 100 423 H13 H13 H 0 1 N N N -4.057 -0.967 -1.030 1.752 14.300 -3.567 H13 423 101 423 H14 H14 H 0 1 N N N 0.258 1.412 -2.663 0.250 10.167 -2.622 H14 423 102 423 H15 H15 H 0 1 N N N -1.604 1.736 -4.110 1.545 9.208 -4.390 H15 423 103 423 H16 H16 H 0 1 N N N 1.097 3.724 -3.107 0.723 7.752 -2.503 H16 423 104 423 H17 H17 H 0 1 N N N -0.344 4.397 -2.272 2.314 8.083 -1.772 H17 423 105 423 H18 H18 H 0 1 N N N 3.037 0.982 0.067 -2.035 10.306 -1.308 H18 423 106 423 H19 H19 H 0 1 N N N 1.695 4.577 1.361 2.580 6.720 -0.559 H19 423 107 423 H20 H20 H 0 1 N N N 3.187 3.906 0.619 2.509 7.387 1.090 H20 423 108 423 H21 H21 H 0 1 N N N 1.633 7.340 -0.579 -0.180 4.904 1.005 H21 423 109 423 H22 H22 H 0 1 N N N 1.950 9.906 2.158 0.506 2.145 3.160 H22 423 110 423 H23 H23 H 0 1 N N N 1.309 9.710 0.491 -0.628 2.534 1.845 H23 423 111 423 H24 H24 H 0 1 N N N 4.173 10.483 1.258 0.737 1.191 0.270 H24 423 112 423 H25 H25 H 0 1 N N N 2.916 11.588 0.603 1.872 0.802 1.585 H25 423 113 423 H27 H27 H 0 1 N N N 5.476 9.499 0.080 -1.700 1.161 1.515 H27 423 114 423 H28 H28 H 0 1 N N N 5.649 10.990 -0.906 -1.490 -0.073 0.248 H28 423 115 423 H29 H29 H 0 1 N N N 5.217 8.167 -1.961 -2.034 -1.848 1.905 H29 423 116 423 H30 H30 H 0 1 N N N 6.780 9.051 -1.899 -2.279 -0.599 3.149 H30 423 117 423 H31 H31 H 0 1 N N N 4.491 8.195 -4.754 -4.301 -2.646 1.039 H31 423 118 423 H32 H32 H 0 1 N N N 5.265 9.570 -7.437 -7.772 -1.497 0.962 H32 423 119 423 H33 H33 H 0 1 N N N 5.135 11.345 -7.192 -7.178 -1.186 -0.687 H33 423 120 423 H34 H34 H 0 1 N N N 3.254 13.070 -9.354 -8.073 -6.996 -1.164 H34 423 121 423 H35 H35 H 0 1 N N N 0.958 10.665 -7.834 -8.207 -2.136 -1.886 H35 423 122 423 H36 H36 H 0 1 N N N 1.255 8.912 -7.581 -7.126 -3.396 -2.530 H36 423 123 423 H37 H37 H 0 1 N N N 1.139 10.330 -10.299 -9.005 -4.989 -2.630 H37 423 124 423 H38 H38 H 0 1 N N N -0.921 10.025 -9.207 -8.745 -3.473 -4.461 H38 423 125 423 H39 H39 H 0 1 N N N 1.499 7.400 -9.415 -10.682 -2.652 -1.599 H39 423 126 423 H40 H40 H 0 1 N N N 1.583 8.491 -12.219 -11.782 -5.345 -1.861 H40 423 127 423 H41 H41 H 0 1 N N N -0.321 5.700 -13.431 -14.416 -4.439 -3.114 H41 423 128 423 H42 H42 H 0 1 N N N -0.357 7.485 -13.627 -13.693 -4.360 -4.738 H42 423 129 423 H43 H43 H 0 1 N N N 1.186 6.589 -13.836 -13.318 -5.728 -3.663 H43 423 130 423 H44 H44 H 0 1 N N N 3.389 9.403 -10.803 -9.918 -5.296 -0.276 H44 423 131 423 H45 H45 H 0 1 N N N 3.783 7.091 -11.624 -12.167 -4.557 0.348 H45 423 132 423 H46 H46 H 0 1 N N N 2.928 5.943 -9.743 -10.939 -1.991 0.931 H46 423 133 423 H47 H47 H 0 1 N N N 5.674 7.904 -9.355 -10.099 -3.771 2.451 H47 423 134 423 H48 H48 H 0 1 N N N 5.287 9.725 -10.622 -11.326 -6.337 1.868 H48 423 135 423 H49 H49 H 0 1 N N N 6.293 6.506 -11.980 -12.459 -3.063 2.939 H49 423 136 423 H50 H50 H 0 1 N N N 6.253 5.758 -10.348 -12.969 -4.759 2.756 H50 423 137 423 H51 H51 H 0 1 N N N 8.392 6.431 -10.975 -12.479 -4.218 5.030 H51 423 138 423 H52 H52 H 0 1 N N N 2.010 10.162 -1.987 -0.282 -2.123 1.314 H52 423 139 423 H53 H53 H 0 1 N N N 3.575 10.251 -2.863 0.803 -1.243 0.210 H53 423 140 423 H54 H54 H 0 1 N N N 3.815 12.615 -2.040 2.445 -0.995 2.090 H54 423 141 423 H55 H55 H 0 1 N N N 2.467 12.329 -3.191 1.377 -1.985 3.114 H55 423 142 423 H56 H56 H 0 1 N N N 0.113 11.989 -2.157 4.368 -2.438 1.227 H56 423 143 423 H57 H57 H 0 1 N N N -1.945 14.376 -0.720 5.149 -5.982 0.761 H57 423 144 423 H58 H58 H 0 1 N N N -1.728 13.543 0.856 4.759 -5.405 -0.877 H58 423 145 423 H59 H59 H 0 1 N N N -4.484 12.196 2.162 10.256 -3.289 -0.398 H59 423 146 423 H60 H60 H 0 1 N N N -3.808 10.275 -0.870 6.236 -5.624 -1.996 H60 423 147 423 H61 H61 H 0 1 N N N -3.498 10.927 -2.515 6.862 -3.990 -2.323 H61 423 148 423 H62 H62 H 0 1 N N N -6.059 11.332 -0.889 9.176 -4.838 -2.263 H62 423 149 423 H63 H63 H 0 1 N N N -5.765 9.215 -1.825 7.972 -5.061 -4.317 H63 423 150 423 H64 H64 H 0 1 N N N -5.170 12.153 -3.728 7.875 -7.561 -1.794 H64 423 151 423 H65 H65 H 0 1 N N N -7.785 12.781 -2.381 10.768 -7.179 -1.640 H65 423 152 423 H66 H66 H 0 1 N N N -9.564 12.357 -5.473 11.721 -9.360 -2.905 H66 423 153 423 H67 H67 H 0 1 N N N -9.757 11.790 -3.780 11.093 -9.361 -4.570 H67 423 154 423 H68 H68 H 0 1 N N N -9.463 13.530 -4.116 11.949 -7.932 -3.943 H68 423 155 423 H69 H69 H 0 1 N N N -5.824 13.778 -1.201 9.603 -5.833 0.036 H69 423 156 423 H70 H70 H 0 1 N N N -6.484 14.995 -3.276 10.009 -8.226 0.359 H70 423 157 423 H71 H71 H 0 1 N N N -4.901 13.962 -4.697 7.123 -8.479 0.551 H71 423 158 423 H72 H72 H 0 1 N N N -3.780 15.915 -2.169 8.048 -7.127 2.423 H72 423 159 423 H73 H73 H 0 1 N N N -5.080 15.357 -0.374 10.933 -6.874 2.230 H73 423 160 423 H74 H74 H 0 1 N N N -6.218 17.481 -3.112 8.552 -9.582 2.610 H74 423 161 423 H75 H75 H 0 1 N N N -4.653 17.290 -3.973 10.284 -9.184 2.701 H75 423 162 423 H76 H76 H 0 1 N N N -4.747 19.261 -2.706 9.296 -9.359 4.868 H76 423 163 # 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 423 CAC CAB SING N N 1 423 CAB NAD SING N N 2 423 CAB OAA DOUB N N 3 423 NAD CAE SING N N 4 423 OAR CAQ SING N N 5 423 CAS OAT SING N N 6 423 CAS CAQ SING N N 7 423 CAO CAQ SING N N 8 423 CAO CAI SING N N 9 423 CAO OAP SING N N 10 423 CAI CAE SING N N 11 423 CAI OAJ SING N N 12 423 CAE CAF SING N N 13 423 OAN CAL DOUB N N 14 423 CAF OAG SING N N 15 423 CAF CAH SING N N 16 423 CAL OAM SING N N 17 423 CAL CAK SING N N 18 423 OAJ CAK SING N N 19 423 CAK CAH SING N N 20 423 CAK OCO SING N N 21 423 OCO CCP SING N N 22 423 CCP CDA SING N N 23 423 CDA NCZ SING Y N 24 423 CDA CCW DOUB Y N 25 423 OBO CBP DOUB N N 26 423 NCZ NCY DOUB Y N 27 423 CCW NCX SING Y N 28 423 CBQ CBP SING N N 29 423 CBP NBR SING N N 30 423 OCD CCC SING N N 31 423 OBA CAZ SING N N 32 423 NCY NCX SING Y N 33 423 NCX CDI SING N N 34 423 NBR CBS SING N N 35 423 CCC CCE SING N N 36 423 CCC CBW SING N N 37 423 CCG OCH SING N N 38 423 CCG CCE SING N N 39 423 CBS CBW SING N N 40 423 CBS CBT SING N N 41 423 CAZ CBB SING N N 42 423 CAZ CAY SING N N 43 423 OBU CBT SING N N 44 423 CBB CBE SING N N 45 423 CCE OCF SING N N 46 423 CDG CDJ SING N N 47 423 CDG NDC SING N N 48 423 CBW OBX SING N N 49 423 CDI CDM SING N N 50 423 CDJ NDK SING N N 51 423 OAU CAV DOUB N N 52 423 CAW CAV SING N N 53 423 CAV NAX SING N N 54 423 CBT CBV SING N N 55 423 OBH CBF DOUB N N 56 423 OBX CBY SING N N 57 423 NAX CAY SING N N 58 423 CBV CBY SING N N 59 423 CAY CBC SING N N 60 423 CDB NDC SING Y N 61 423 CDB CDF DOUB Y N 62 423 NDC NDD SING Y N 63 423 CBE CBF SING N N 64 423 CBE OCL SING N N 65 423 CBE OBD SING N N 66 423 CBY OCI SING N N 67 423 CBY CBZ SING N N 68 423 CBF OBG SING N N 69 423 CDM NDK SING N N 70 423 NDK CDL SING N N 71 423 OCI CCJ SING N N 72 423 OCL CCM SING N N 73 423 CDF CCJ SING N N 74 423 CDF NDE SING Y N 75 423 NDD NDE DOUB Y N 76 423 CBC OBD SING N N 77 423 CBC CBI SING N N 78 423 CCR CCV DOUB Y N 79 423 CCR NCS SING Y N 80 423 CBZ OCA DOUB N N 81 423 CBZ OCB SING N N 82 423 CCM CCV SING N N 83 423 CCV NCU SING Y N 84 423 CDL CDH SING N N 85 423 CBI OBJ SING N N 86 423 CBI CBK SING N N 87 423 NCS CDH SING N N 88 423 NCS NCT SING Y N 89 423 NCU NCT DOUB Y N 90 423 OBL CBK SING N N 91 423 CBK CBM SING N N 92 423 CBM OBN SING N N 93 423 OBN H1 SING N N 94 423 CBM H2 SING N N 95 423 CBM H3 SING N N 96 423 CBK H4 SING N N 97 423 OBL H5 SING N N 98 423 CBI H6 SING N N 99 423 OBJ H7 SING N N 100 423 CBC H8 SING N N 101 423 CAY H9 SING N N 102 423 NAX H10 SING N N 103 423 CAW H11 SING N N 104 423 CAW H12 SING N N 105 423 CAW H13 SING N N 106 423 CAZ H14 SING N N 107 423 OBA H15 SING N N 108 423 CBB H16 SING N N 109 423 CBB H17 SING N N 110 423 OBG H18 SING N N 111 423 CCM H19 SING N N 112 423 CCM H20 SING N N 113 423 CCR H21 SING N N 114 423 CDH H22 SING N N 115 423 CDH H23 SING N N 116 423 CDL H24 SING N N 117 423 CDL H25 SING N N 118 423 CDM H27 SING N N 119 423 CDM H28 SING N N 120 423 CDI H29 SING N N 121 423 CDI H30 SING N N 122 423 CCW H31 SING N N 123 423 CCP H32 SING N N 124 423 CCP H33 SING N N 125 423 OAM H34 SING N N 126 423 CAH H35 SING N N 127 423 CAH H36 SING N N 128 423 CAF H37 SING N N 129 423 OAG H38 SING N N 130 423 CAE H39 SING N N 131 423 NAD H40 SING N N 132 423 CAC H41 SING N N 133 423 CAC H42 SING N N 134 423 CAC H43 SING N N 135 423 CAI H44 SING N N 136 423 CAO H45 SING N N 137 423 OAP H46 SING N N 138 423 CAQ H47 SING N N 139 423 OAR H48 SING N N 140 423 CAS H49 SING N N 141 423 CAS H50 SING N N 142 423 OAT H51 SING N N 143 423 CDJ H52 SING N N 144 423 CDJ H53 SING N N 145 423 CDG H54 SING N N 146 423 CDG H55 SING N N 147 423 CDB H56 SING N N 148 423 CCJ H57 SING N N 149 423 CCJ H58 SING N N 150 423 OCB H59 SING N N 151 423 CBV H60 SING N N 152 423 CBV H61 SING N N 153 423 CBT H62 SING N N 154 423 OBU H63 SING N N 155 423 CBS H64 SING N N 156 423 NBR H65 SING N N 157 423 CBQ H66 SING N N 158 423 CBQ H67 SING N N 159 423 CBQ H68 SING N N 160 423 CBW H69 SING N N 161 423 CCC H70 SING N N 162 423 OCD H71 SING N N 163 423 CCE H72 SING N N 164 423 OCF H73 SING N N 165 423 CCG H74 SING N N 166 423 CCG H75 SING N N 167 423 OCH H76 SING N N 168 # 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 423 SMILES ACDLabs 12.01 "O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)OCc2nnn(c2)CCN(CCn3nnc(c3)COC4(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C4)C(=O)O)CCn5nnc(c5)COC6(OC(C(NC(=O)C)C(O)C6)C(O)C(O)CO)C(=O)O" 423 InChI InChI 1.03 ;InChI=1S/C48H75N13O27/c1-22(65)49-34-28(68)10-46(43(77)78,86-40(34)37(74)31(71)16-62)83-19-25-13-59(55-52-25)7-4-58(5-8-60-14-26(53-56-60)20-84-47(44(79)80)11-29(69)35(50-23(2)66)41(87-47)38(75)32(72)17-63)6-9-61-15-27(54-57-61)21-85-48(45(81)82)12-30(70)36(51-24(3)67)42(88-48)39(76)33(73)18-64/h13-15,28-42,62-64,68-76H,4-12,16-21H2,1-3H3,(H,49,65)(H,50,66)(H,51,67)(H,77,78)(H,79,80)(H,81,82)/t28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,46+,47+,48+/m0/s1 ; 423 InChIKey InChI 1.03 NXVFRYOOZMIHRF-CLUKRANESA-N 423 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2cn(CCN(CCn3cc(CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)nn3)CCn5cc(CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)nn5)nn2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O" 423 SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)C[C](OCc2cn(CCN(CCn3cc(CO[C]4(C[CH](O)[CH](NC(C)=O)[CH](O4)[CH](O)[CH](O)CO)C(O)=O)nn3)CCn5cc(CO[C]6(C[CH](O)[CH](NC(C)=O)[CH](O6)[CH](O)[CH](O)CO)C(O)=O)nn5)nn2)(O[CH]1[CH](O)[CH](O)CO)C(O)=O" 423 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCc2cn(nn2)CCN(CCn3cc(nn3)CO[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)CCn5cc(nn5)CO[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O" 423 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCc2cn(nn2)CCN(CCn3cc(nn3)COC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)CCn5cc(nn5)COC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O" # 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 423 "SYSTEMATIC NAME" ACDLabs 12.01 ;(1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid ; 423 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;(2R,4S,5R,6R)-5-acetamido-2-[[1-[2-[bis[2-[4-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethyl]amino]ethyl]-1,2,3-triazol-4-yl]methoxy]-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 423 "Create component" 2015-01-19 EBI 423 "Initial release" 2015-07-29 RCSB #