data_XAM # _chem_comp.id XAM _chem_comp.name "(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H60 Cl2 N4 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Amycolamicin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-11 _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 939.872 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XAM _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 3VQN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 XAM C4 C4 C 0 1 N N R -41.840 15.899 6.484 7.645 2.378 -0.285 C4 XAM 1 XAM C5 C5 C 0 1 N N S -40.361 15.515 6.687 6.351 2.033 0.458 C5 XAM 2 XAM C6 C6 C 0 1 N N N -40.067 14.075 6.254 5.558 3.315 0.721 C6 XAM 3 XAM C3 C3 C 0 1 N N R -42.787 15.283 7.605 8.462 1.099 -0.492 C3 XAM 4 XAM CLW CLW CL 0 0 N N N -36.789 28.040 9.952 -11.735 3.318 0.551 CLW XAM 5 XAM CAS CAS C 0 1 Y N N -36.510 29.801 10.011 -11.745 1.650 0.069 CAS XAM 6 XAM CAT CAT C 0 1 Y N N -35.726 30.415 9.115 -12.819 0.955 -0.500 CAT XAM 7 XAM CLX CLX CL 0 0 N N N -34.870 29.588 7.742 -14.387 1.609 -0.853 CLX XAM 8 XAM CAU CAU C 0 1 Y N N -35.740 31.702 9.399 -12.416 -0.318 -0.726 CAU XAM 9 XAM CAY CAY C 0 1 N N N -34.997 32.835 8.665 -13.262 -1.410 -1.331 CAY XAM 10 XAM NAV NAV N 0 1 Y N N -36.502 31.867 10.479 -11.129 -0.451 -0.321 NAV XAM 11 XAM CAR CAR C 0 1 Y N N -37.003 30.691 10.900 -10.694 0.761 0.170 CAR XAM 12 XAM CAP CAP C 0 1 N N N -37.890 30.548 11.968 -9.361 1.052 0.704 CAP XAM 13 XAM OAQ OAQ O 0 1 N N N -38.088 31.492 12.743 -9.099 2.168 1.113 OAQ XAM 14 XAM NAO NAO N 0 1 N N N -38.670 29.423 12.022 -8.425 0.083 0.743 NAO XAM 15 XAM CAM CAM C 0 1 N N S -39.728 29.187 12.999 -7.092 0.374 1.277 CAM XAM 16 XAM CAN CAN C 0 1 N N N -41.142 29.187 12.344 -7.107 0.216 2.798 CAN XAM 17 XAM CCE CCE C 0 1 N N R -39.477 27.913 13.810 -6.077 -0.599 0.673 CCE XAM 18 XAM CCF CCF C 0 1 N N N -39.608 26.678 12.897 -4.682 -0.294 1.227 CCF XAM 19 XAM OCK OCK O 0 1 N N N -38.176 28.037 14.452 -6.442 -1.940 1.009 OCK XAM 20 XAM CCD CCD C 0 1 N N R -40.490 27.829 15.000 -6.057 -0.440 -0.850 CCD XAM 21 XAM OCJ OCJ O 0 1 N N N -40.139 28.863 15.979 -7.335 -0.794 -1.384 OCJ XAM 22 XAM CCC CCC C 0 1 N N R -40.478 26.451 15.717 -4.985 -1.360 -1.438 CCC XAM 23 XAM CCI CCI C 0 1 N N N -41.746 26.296 16.609 -4.918 -1.163 -2.954 CCI XAM 24 XAM OCH OCH O 0 1 N N N -40.415 25.366 14.773 -3.717 -1.043 -0.860 OCH XAM 25 XAM CCG CCG C 0 1 N N R -39.385 25.460 13.817 -3.662 -1.220 0.559 CCG XAM 26 XAM OAL OAL O 0 1 N N N -39.424 24.297 13.036 -2.351 -0.903 1.030 OAL XAM 27 XAM CAC CAC C 0 1 N N R -39.010 23.042 13.665 -1.333 -1.786 0.553 CAC XAM 28 XAM CAB CAB C 0 1 N N N -37.476 22.850 13.783 -1.172 -2.958 1.527 CAB XAM 29 XAM CAA CAA C 0 1 N N N -37.053 21.349 14.079 -0.113 -3.936 1.013 CAA XAM 30 XAM CAF CAF C 0 1 N N N -37.789 20.474 13.200 1.165 -3.178 0.707 CAF XAM 31 XAM CAK CAK C 0 1 N N N -37.115 19.645 12.273 2.322 -3.569 1.181 CAK XAM 32 XAM CAE CAE C 0 1 N N S -39.245 20.544 13.303 1.044 -1.955 -0.167 CAE XAM 33 XAM CAD CAD C 0 1 N N R -39.705 21.939 12.804 -0.011 -1.036 0.459 CAD XAM 34 XAM CAG CAG C 0 1 N N N -41.154 22.095 12.812 -0.106 0.227 -0.335 CAG XAM 35 XAM CAH CAH C 0 1 N N N -42.044 20.989 12.919 0.867 0.651 -1.086 CAH XAM 36 XAM CAI CAI C 0 1 N N S -41.608 19.638 12.976 2.175 -0.056 -1.276 CAI XAM 37 XAM CBC CBC C 0 1 N N N -41.875 19.016 14.342 2.222 -0.654 -2.683 CBC XAM 38 XAM CAJ CAJ C 0 1 N N S -40.095 19.433 12.607 2.359 -1.183 -0.255 CAJ XAM 39 XAM CAZ CAZ C 0 1 N N N -39.642 18.007 12.984 3.473 -2.096 -0.699 CAZ XAM 40 XAM OBB OBB O 0 1 N N N -39.093 17.873 14.092 3.228 -3.053 -1.405 OBB XAM 41 XAM CBA CBA C 0 1 N N N -39.814 16.959 12.092 4.847 -1.829 -0.280 CBA XAM 42 XAM CBD CBD C 0 1 N N N -40.306 16.959 10.826 5.278 -0.716 0.574 CBD XAM 43 XAM OBH OBH O 0 1 N N N -40.815 17.908 10.217 4.538 0.131 1.038 OBH XAM 44 XAM CBG CBG C 0 1 N N N -39.411 15.684 12.353 5.950 -2.586 -0.617 CBG XAM 45 XAM OBI OBI O 0 1 N N N -38.877 15.317 13.532 5.966 -3.689 -1.381 OBI XAM 46 XAM CBF CBF C 0 1 N N S -39.700 14.807 11.284 7.137 -1.926 0.045 CBF XAM 47 XAM CBJ CBJ C 0 1 N N N -38.477 14.103 10.597 7.800 -2.895 1.026 CBJ XAM 48 XAM CBL CBL C 0 1 N N N -37.293 15.072 10.344 6.750 -3.427 2.004 CBL XAM 49 XAM CBK CBK C 0 1 N N N -37.964 12.887 11.374 8.415 -4.062 0.253 CBK XAM 50 XAM NBE NBE N 0 1 N N N -40.294 15.714 10.331 6.607 -0.766 0.770 NBE XAM 51 XAM C1 C1 C 0 1 N N R -40.825 15.324 9.070 7.392 0.180 1.568 C1 XAM 52 XAM C2 C2 C 0 1 N N R -42.315 15.832 8.890 8.728 0.450 0.870 C2 XAM 53 XAM O2 O2 O 0 1 N N N -43.149 15.296 10.003 9.516 1.330 1.673 O2 XAM 54 XAM CCL CCL C 0 1 N N N -43.777 16.360 10.706 10.925 1.144 1.527 CCL XAM 55 XAM O5 O5 O 0 1 N N N -39.949 15.819 8.074 6.669 1.405 1.701 O5 XAM 56 XAM O4 O4 O 0 1 N N N -42.140 15.529 5.153 8.417 3.325 0.500 O4 XAM 57 XAM CBZ CBZ C 0 1 N N N -43.359 15.970 4.715 8.185 4.633 0.281 CBZ XAM 58 XAM OCB OCB O 0 1 N N N -43.817 15.449 3.691 7.360 4.974 -0.543 OCB XAM 59 XAM NCA NCA N 0 1 N N N -44.052 16.920 5.371 8.868 5.564 0.976 NCA XAM 60 XAM O3 O3 O 0 1 N N N -42.673 13.804 7.780 9.724 1.426 -1.129 O3 XAM 61 XAM CBW CBW C 0 1 N N N -43.494 13.014 6.973 9.751 1.416 -2.471 CBW XAM 62 XAM OBY OBY O 0 1 N N N -44.552 13.439 6.453 8.752 1.143 -3.093 OBY XAM 63 XAM CBX CBX C 0 1 N N N -42.992 11.521 6.768 11.027 1.746 -3.202 CBX XAM 64 XAM H1 H1 H 0 1 N N N -41.910 16.993 6.575 7.404 2.817 -1.253 H1 XAM 65 XAM H2 H2 H 0 1 N N N -39.775 16.168 6.023 5.753 1.354 -0.150 H2 XAM 66 XAM H3 H3 H 0 1 N N N -39.002 13.852 6.419 5.316 3.794 -0.227 H3 XAM 67 XAM H4 H4 H 0 1 N N N -40.683 13.381 6.846 4.636 3.069 1.250 H4 XAM 68 XAM H5 H5 H 0 1 N N N -40.305 13.957 5.187 6.155 3.993 1.329 H5 XAM 69 XAM H6 H6 H 0 1 N N N -43.829 15.575 7.407 7.903 0.408 -1.123 H6 XAM 70 XAM H7 H7 H 0 1 N N N -35.642 33.245 7.874 -13.142 -1.403 -2.414 H7 XAM 71 XAM H8 H8 H 0 1 N N N -34.744 33.631 9.381 -12.945 -2.375 -0.936 H8 XAM 72 XAM H9 H9 H 0 1 N N N -34.074 32.438 8.216 -14.309 -1.240 -1.080 H9 XAM 73 XAM H10 H10 H 0 1 N N N -36.678 32.748 10.919 -10.601 -1.263 -0.372 H10 XAM 74 XAM H11 H11 H 0 1 N N N -38.502 28.710 11.341 -8.633 -0.806 0.416 H11 XAM 75 XAM H12 H12 H 0 1 N N N -39.715 30.024 13.712 -6.812 1.396 1.020 H12 XAM 76 XAM H13 H13 H 0 1 N N N -41.904 29.006 13.116 -6.115 0.433 3.196 H13 XAM 77 XAM H14 H14 H 0 1 N N N -41.326 30.162 11.869 -7.830 0.910 3.228 H14 XAM 78 XAM H15 H15 H 0 1 N N N -41.194 28.393 11.584 -7.386 -0.805 3.055 H15 XAM 79 XAM H16 H16 H 0 1 N N N -40.610 26.639 12.444 -4.425 0.744 1.015 H16 XAM 80 XAM H17 H17 H 0 1 N N N -38.847 26.704 12.103 -4.674 -0.460 2.305 H17 XAM 81 XAM H18 H18 H 0 1 N N N -38.164 28.815 14.997 -6.472 -2.113 1.960 H18 XAM 82 XAM H19 H19 H 0 1 N N N -41.502 28.014 14.610 -5.829 0.595 -1.105 H19 XAM 83 XAM H20 H20 H 0 1 N N N -40.745 28.827 16.710 -7.395 -0.716 -2.346 H20 XAM 84 XAM H21 H21 H 0 1 N N N -39.596 26.417 16.373 -5.235 -2.398 -1.217 H21 XAM 85 XAM H22 H22 H 0 1 N N N -41.792 27.126 17.329 -4.667 -0.125 -3.174 H22 XAM 86 XAM H23 H23 H 0 1 N N N -42.645 26.311 15.975 -4.154 -1.818 -3.372 H23 XAM 87 XAM H24 H24 H 0 1 N N N -41.697 25.341 17.153 -5.885 -1.404 -3.395 H24 XAM 88 XAM H25 H25 H 0 1 N N N -38.407 25.564 14.310 -3.896 -2.256 0.805 H25 XAM 89 XAM H26 H26 H 0 1 N N N -39.435 22.993 14.678 -1.610 -2.164 -0.431 H26 XAM 90 XAM H27 H27 H 0 1 N N N -37.011 23.164 12.837 -0.868 -2.577 2.502 H27 XAM 91 XAM H28 H28 H 0 1 N N N -37.106 23.485 14.602 -2.125 -3.477 1.627 H28 XAM 92 XAM H29 H29 H 0 1 N N N -37.283 21.100 15.125 0.085 -4.691 1.774 H29 XAM 93 XAM H30 H30 H 0 1 N N N -35.974 21.228 13.902 -0.475 -4.420 0.106 H30 XAM 94 XAM H32 H32 H 0 1 N N N -36.037 19.662 12.217 3.196 -2.948 1.053 H32 XAM 95 XAM H35 H35 H 0 1 N N N -39.500 20.500 14.372 0.725 -2.250 -1.166 H35 XAM 96 XAM H36 H36 H 0 1 N N N -39.345 22.055 11.771 0.308 -0.784 1.471 H36 XAM 97 XAM H37 H37 H 0 1 N N N -41.569 23.089 12.734 -1.015 0.808 -0.284 H37 XAM 98 XAM H38 H38 H 0 1 N N N -43.105 21.187 12.959 0.722 1.582 -1.613 H38 XAM 99 XAM H39 H39 H 0 1 N N N -42.188 19.059 12.242 2.988 0.662 -1.166 H39 XAM 100 XAM H40 H40 H 0 1 N N N -42.933 19.155 14.608 2.126 0.143 -3.420 H40 XAM 101 XAM H41 H41 H 0 1 N N N -41.644 17.941 14.307 3.172 -1.170 -2.827 H41 XAM 102 XAM H42 H42 H 0 1 N N N -41.240 19.503 15.097 1.403 -1.362 -2.804 H42 XAM 103 XAM H43 H43 H 0 1 N N N -39.991 19.554 11.519 2.594 -0.762 0.722 H43 XAM 104 XAM H44 H44 H 0 1 N N N -38.785 16.080 14.090 5.118 -3.990 -1.735 H44 XAM 105 XAM H45 H45 H 0 1 N N N -40.426 14.039 11.590 7.857 -1.606 -0.709 H45 XAM 106 XAM H46 H46 H 0 1 N N N -38.821 13.746 9.615 8.581 -2.374 1.580 H46 XAM 107 XAM H47 H47 H 0 1 N N N -36.468 14.526 9.863 5.969 -3.948 1.450 H47 XAM 108 XAM H48 H48 H 0 1 N N N -37.623 15.890 9.687 7.222 -4.117 2.703 H48 XAM 109 XAM H49 H49 H 0 1 N N N -36.948 15.487 11.302 6.311 -2.595 2.555 H49 XAM 110 XAM H50 H50 H 0 1 N N N -38.796 12.192 11.559 9.163 -3.683 -0.443 H50 XAM 111 XAM H51 H51 H 0 1 N N N -37.186 12.378 10.786 8.887 -4.753 0.952 H51 XAM 112 XAM H52 H52 H 0 1 N N N -37.541 13.217 12.334 7.634 -4.583 -0.301 H52 XAM 113 XAM H53 H53 H 0 1 N N N -40.850 14.226 9.015 7.576 -0.243 2.555 H53 XAM 114 XAM H54 H54 H 0 1 N N N -42.332 16.932 8.882 9.261 -0.490 0.728 H54 XAM 115 XAM H55 H55 H 0 1 N N N -44.388 15.950 11.523 11.189 0.126 1.813 H55 XAM 116 XAM H56 H56 H 0 1 N N N -43.009 17.028 11.123 11.209 1.315 0.489 H56 XAM 117 XAM H57 H57 H 0 1 N N N -44.420 16.926 10.016 11.453 1.850 2.169 H57 XAM 118 XAM H58 H58 H 0 1 N N N -44.946 17.211 5.031 9.527 5.292 1.634 H58 XAM 119 XAM H59 H59 H 0 1 N N N -43.672 17.335 6.198 8.701 6.506 0.818 H59 XAM 120 XAM H60 H60 H 0 1 N N N -43.704 10.979 6.128 11.598 0.833 -3.365 H60 XAM 121 XAM H61 H61 H 0 1 N N N -42.002 11.530 6.289 10.788 2.202 -4.162 H61 XAM 122 XAM H62 H62 H 0 1 N N N -42.922 11.020 7.745 11.617 2.443 -2.606 H62 XAM 123 XAM H31 H31 H 0 1 N N N -37.679 18.995 11.621 2.402 -4.513 1.701 H31 XAM 124 # # 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 XAM OCB CBZ DOUB N N 1 XAM CBZ O4 SING N N 2 XAM CBZ NCA SING N N 3 XAM O4 C4 SING N N 4 XAM C6 C5 SING N N 5 XAM OBY CBW DOUB N N 6 XAM C4 C5 SING N N 7 XAM C4 C3 SING N N 8 XAM C5 O5 SING N N 9 XAM CBX CBW SING N N 10 XAM CBW O3 SING N N 11 XAM C3 O3 SING N N 12 XAM C3 C2 SING N N 13 XAM CLX CAT SING N N 14 XAM O5 C1 SING N N 15 XAM CAY CAU SING N N 16 XAM C2 C1 SING N N 17 XAM C2 O2 SING N N 18 XAM C1 NBE SING N N 19 XAM CAT CAU DOUB Y N 20 XAM CAT CAS SING Y N 21 XAM CAU NAV SING Y N 22 XAM CLW CAS SING N N 23 XAM O2 CCL SING N N 24 XAM CAS CAR DOUB Y N 25 XAM OBH CBD DOUB N N 26 XAM NBE CBD SING N N 27 XAM NBE CBF SING N N 28 XAM CBL CBJ SING N N 29 XAM NAV CAR SING Y N 30 XAM CBJ CBF SING N N 31 XAM CBJ CBK SING N N 32 XAM CBD CBA SING N N 33 XAM CAR CAP SING N N 34 XAM CBF CBG SING N N 35 XAM CAP NAO SING N N 36 XAM CAP OAQ DOUB N N 37 XAM NAO CAM SING N N 38 XAM CBA CBG DOUB N N 39 XAM CBA CAZ SING N N 40 XAM CAK CAF DOUB N N 41 XAM CAN CAM SING N N 42 XAM CBG OBI SING N N 43 XAM CAJ CAI SING N N 44 XAM CAJ CAZ SING N N 45 XAM CAJ CAE SING N N 46 XAM CAD CAG SING N N 47 XAM CAD CAE SING N N 48 XAM CAD CAC SING N N 49 XAM CAG CAH DOUB N N 50 XAM CCF CCE SING N N 51 XAM CCF CCG SING N N 52 XAM CAH CAI SING N N 53 XAM CAI CBC SING N N 54 XAM CAZ OBB DOUB N N 55 XAM CAM CCE SING N N 56 XAM OAL CAC SING N N 57 XAM OAL CCG SING N N 58 XAM CAF CAE SING N N 59 XAM CAF CAA SING N N 60 XAM CAC CAB SING N N 61 XAM CAB CAA SING N N 62 XAM CCE OCK SING N N 63 XAM CCE CCD SING N N 64 XAM CCG OCH SING N N 65 XAM OCH CCC SING N N 66 XAM CCD CCC SING N N 67 XAM CCD OCJ SING N N 68 XAM CCC CCI SING N N 69 XAM C4 H1 SING N N 70 XAM C5 H2 SING N N 71 XAM C6 H3 SING N N 72 XAM C6 H4 SING N N 73 XAM C6 H5 SING N N 74 XAM C3 H6 SING N N 75 XAM CAY H7 SING N N 76 XAM CAY H8 SING N N 77 XAM CAY H9 SING N N 78 XAM NAV H10 SING N N 79 XAM NAO H11 SING N N 80 XAM CAM H12 SING N N 81 XAM CAN H13 SING N N 82 XAM CAN H14 SING N N 83 XAM CAN H15 SING N N 84 XAM CCF H16 SING N N 85 XAM CCF H17 SING N N 86 XAM OCK H18 SING N N 87 XAM CCD H19 SING N N 88 XAM OCJ H20 SING N N 89 XAM CCC H21 SING N N 90 XAM CCI H22 SING N N 91 XAM CCI H23 SING N N 92 XAM CCI H24 SING N N 93 XAM CCG H25 SING N N 94 XAM CAC H26 SING N N 95 XAM CAB H27 SING N N 96 XAM CAB H28 SING N N 97 XAM CAA H29 SING N N 98 XAM CAA H30 SING N N 99 XAM CAK H32 SING N N 100 XAM CAE H35 SING N N 101 XAM CAD H36 SING N N 102 XAM CAG H37 SING N N 103 XAM CAH H38 SING N N 104 XAM CAI H39 SING N N 105 XAM CBC H40 SING N N 106 XAM CBC H41 SING N N 107 XAM CBC H42 SING N N 108 XAM CAJ H43 SING N N 109 XAM OBI H44 SING N N 110 XAM CBF H45 SING N N 111 XAM CBJ H46 SING N N 112 XAM CBL H47 SING N N 113 XAM CBL H48 SING N N 114 XAM CBL H49 SING N N 115 XAM CBK H50 SING N N 116 XAM CBK H51 SING N N 117 XAM CBK H52 SING N N 118 XAM C1 H53 SING N N 119 XAM C2 H54 SING N N 120 XAM CCL H55 SING N N 121 XAM CCL H56 SING N N 122 XAM CCL H57 SING N N 123 XAM NCA H58 SING N N 124 XAM NCA H59 SING N N 125 XAM CBX H60 SING N N 126 XAM CBX H61 SING N N 127 XAM CBX H62 SING N N 128 XAM CAK H31 SING N N 129 # # 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 XAM SMILES ACDLabs 12.01 "O=C(OC1C(OC)C(OC(C)C1OC(=O)N)N2C(=O)C(=C(O)C2C(C)C)C(=O)C6C(C=CC5C(OC3OC(C(O)C(O)(C3)C(NC(=O)c4c(Cl)c(Cl)c(n4)C)C)C)CC/C(=C)C56)C)C" XAM InChI InChI 1.03 "InChI=1S/C44H60Cl2N4O14/c1-16(2)33-35(53)29(41(56)50(33)42-38(59-10)37(62-23(9)51)36(20(6)61-42)64-43(47)57)34(52)28-18(4)11-13-24-25(14-12-17(3)27(24)28)63-26-15-44(58,39(54)21(7)60-26)22(8)49-40(55)32-31(46)30(45)19(5)48-32/h11,13,16,18,20-22,24-28,33,36-39,42,48,53-54,58H,3,12,14-15H2,1-2,4-10H3,(H2,47,57)(H,49,55)/t18-,20-,21+,22-,24-,25+,26-,27-,28-,33-,36+,37+,38+,39+,42+,44+/m0/s1" XAM InChIKey InChI 1.03 QOFXLOGWNULKEG-FHIRBROQSA-N XAM SMILES_CANONICAL CACTVS 3.370 "CO[C@@H]1[C@H](OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2[C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C=C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@@](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[C@H](O)[C@@H](C)O5)C2=O)O" XAM SMILES CACTVS 3.370 "CO[CH]1[CH](OC(C)=O)[CH](OC(N)=O)[CH](C)O[CH]1N2[CH](C(C)C)C(=C(C(=O)[CH]3[CH](C)C=C[CH]4[CH](CCC(=C)[CH]34)O[CH]5C[C](O)([CH](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[CH](O)[CH](C)O5)C2=O)O" XAM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c([nH]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](O[C@@H]([C@H]2O)C)O[C@@H]3CCC(=C)[C@H]4[C@H]3C=C[C@@H]([C@@H]4C(=O)C5=C([C@@H](N(C5=O)[C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl" XAM SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c([nH]1)C(=O)NC(C)C2(CC(OC(C2O)C)OC3CCC(=C)C4C3C=CC(C4C(=O)C5=C(C(N(C5=O)C6C(C(C(C(O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl" # # 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 XAM "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside" XAM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4R,5R,6S)-2-[(2S)-4-[[(1S,2S,4aR,5R,8aS)-5-[(2R,4R,5R,6R)-4-[(1S)-1-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]ethyl]-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl]carbonyl]-3-oxidanyl-5-oxidanylidene-2-propan-2-yl-2H-pyrrol-1-yl]-5-aminocarbonyloxy-3-methoxy-6-methyl-oxan-4-yl] ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XAM "Create component" 2012-04-11 PDBJ XAM "Initial release" 2014-07-16 RCSB XAM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id XAM _pdbx_chem_comp_synonyms.name Amycolamicin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##