data_AWB # _chem_comp.id AWB _chem_comp.name "[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H40 N2 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-28 _chem_comp.pdbx_modified_date 2015-09-04 _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 548.625 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AWB _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 5AE3 _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 AWB C C C 0 1 N N N 26.246 85.665 -25.102 -3.707 7.826 -0.788 C AWB 1 AWB N N N 0 1 N N N 17.674 88.605 -27.523 1.427 -0.433 1.495 N AWB 2 AWB O O O 0 1 N N N 19.843 87.243 -30.003 -0.692 -2.356 1.406 O AWB 3 AWB C1 C1 C 0 1 N N N 26.276 86.957 -25.912 -4.165 6.390 -0.525 C1 AWB 4 AWB N1 N1 N 0 1 N N N 13.803 87.642 -24.191 6.760 0.043 -1.450 N1 AWB 5 AWB O1 O1 O 0 1 N N N 18.576 86.192 -28.328 -0.194 -2.796 3.433 O1 AWB 6 AWB C2 C2 C 0 1 N N N 25.457 86.883 -27.217 -2.957 5.453 -0.566 C2 AWB 7 AWB O2 O2 O 0 1 N N N 21.320 88.024 -27.537 -1.046 0.654 2.305 O2 AWB 8 AWB C3 C3 C 0 1 N N N 26.012 87.819 -28.282 -3.416 4.017 -0.302 C3 AWB 9 AWB O3 O3 O 0 1 N N N 21.870 89.339 -29.440 0.559 1.389 0.947 O3 AWB 10 AWB C4 C4 C 0 1 N N N 24.941 88.553 -29.029 -2.207 3.080 -0.344 C4 AWB 11 AWB O4 O4 O 0 1 N N N 16.717 89.845 -29.104 3.443 -0.978 2.252 O4 AWB 12 AWB C5 C5 C 0 1 N N N 24.170 87.600 -29.924 -2.666 1.644 -0.080 C5 AWB 13 AWB O5 O5 O 0 1 N N N 13.923 85.784 -22.959 6.556 -0.041 -3.658 O5 AWB 14 AWB C6 C6 C 0 1 N N R 22.799 87.155 -29.391 -1.457 0.707 -0.122 C6 AWB 15 AWB O6 O6 O 0 1 N N N 16.398 87.895 -25.478 5.550 -0.727 0.928 O6 AWB 16 AWB C7 C7 C 0 1 N N R 22.018 86.504 -30.529 -1.914 -0.771 0.018 C7 AWB 17 AWB O7 O7 O 0 1 N N N 22.712 85.339 -30.967 -2.635 -1.184 -1.172 O7 AWB 18 AWB C8 C8 C 0 1 N N S 20.602 86.067 -30.198 -0.633 -1.611 0.178 C8 AWB 19 AWB O8 O8 O 0 1 N N N 22.932 86.220 -33.088 -3.810 -2.574 0.081 O8 AWB 20 AWB C9 C9 C 0 1 N N N 19.089 87.222 -28.787 -0.064 -2.034 2.504 C9 AWB 21 AWB C10 C10 C 0 1 N N S 18.993 88.564 -28.127 0.796 -0.841 2.752 C10 AWB 22 AWB C11 C11 C 0 1 N N R 20.154 88.772 -27.172 -0.034 0.324 3.301 C11 AWB 23 AWB C12 C12 C 0 1 N N N 21.985 88.282 -28.830 -0.558 0.948 1.083 C12 AWB 24 AWB C13 C13 C 0 1 N N N 19.843 88.392 -25.743 0.868 1.535 3.545 C13 AWB 25 AWB C14 C14 C 0 1 N N N 16.642 89.186 -28.074 2.762 -0.541 1.344 C14 AWB 26 AWB C15 C15 C 0 1 Y N N 15.355 89.043 -27.356 3.398 -0.130 0.078 C15 AWB 27 AWB C16 C16 C 0 1 Y N N 15.285 88.388 -26.035 4.784 -0.241 -0.082 C16 AWB 28 AWB C17 C17 C 0 1 Y N N 14.012 88.321 -25.346 5.373 0.150 -1.282 C17 AWB 29 AWB C18 C18 C 0 1 Y N N 12.881 88.814 -26.023 4.586 0.646 -2.310 C18 AWB 30 AWB C19 C19 C 0 1 Y N N 12.970 89.428 -27.250 3.215 0.756 -2.150 C19 AWB 31 AWB C20 C20 C 0 1 Y N N 14.198 89.546 -27.897 2.618 0.368 -0.970 C20 AWB 32 AWB C21 C21 C 0 1 N N N 14.483 86.604 -23.725 7.281 -0.088 -2.687 C21 AWB 33 AWB C22 C22 C 0 1 N N N 19.937 85.304 -31.343 -0.511 -2.580 -1.000 C22 AWB 34 AWB C23 C23 C 0 1 N N N 23.395 85.483 -32.239 -3.587 -2.117 -1.015 C23 AWB 35 AWB C24 C24 C 0 1 N N N 24.665 84.673 -32.435 -4.377 -2.595 -2.206 C24 AWB 36 AWB C25 C25 C 0 1 N N N 24.329 83.388 -33.217 -5.389 -3.651 -1.756 C25 AWB 37 AWB C26 C26 C 0 1 N N N 22.950 82.771 -32.982 -6.415 -3.007 -0.821 C26 AWB 38 AWB C27 C27 C 0 1 N N N 24.458 83.618 -34.710 -6.105 -4.226 -2.980 C27 AWB 39 AWB H H H 0 1 N N N 26.848 85.790 -24.190 -3.236 7.882 -1.770 H AWB 40 AWB HA HA H 0 1 N N N 25.207 85.429 -24.827 -4.568 8.493 -0.759 HA AWB 41 AWB HB HB H 0 1 N N N 26.661 84.844 -25.706 -2.989 8.124 -0.024 HB AWB 42 AWB HN HN H 0 1 N N N 17.548 88.163 -26.635 0.885 -0.084 0.770 HN AWB 43 AWB H1 H1 H 0 1 N N N 25.868 87.768 -25.290 -4.636 6.333 0.457 H1 AWB 44 AWB H1A H1A H 0 1 N N N 27.321 87.183 -26.169 -4.883 6.092 -1.289 H1A AWB 45 AWB HN1 HN1 H 0 1 N N N 13.045 87.963 -23.623 7.345 0.063 -0.677 HN1 AWB 46 AWB H2 H2 H 0 1 N N N 25.486 85.852 -27.598 -2.487 5.509 -1.548 H2 AWB 47 AWB H2A H2A H 0 1 N N N 24.416 87.165 -27.001 -2.239 5.751 0.199 H2A AWB 48 AWB H3 H3 H 0 1 N N N 26.668 88.556 -27.795 -3.886 3.960 0.679 H3 AWB 49 AWB H3A H3A H 0 1 N N N 26.597 87.226 -29.000 -4.133 3.719 -1.067 H3A AWB 50 AWB H4 H4 H 0 1 N N N 24.249 89.014 -28.309 -1.737 3.136 -1.325 H4 AWB 51 AWB H4A H4A H 0 1 N N N 25.403 89.337 -29.647 -1.490 3.378 0.421 H4A AWB 52 AWB H5 H5 H 0 1 N N N 24.012 88.097 -30.892 -3.136 1.587 0.902 H5 AWB 53 AWB H5A H5A H 0 1 N N N 24.785 86.700 -30.070 -3.383 1.346 -0.844 H5A AWB 54 AWB H6 H6 H 0 1 N N N 22.959 86.405 -28.603 -0.901 0.846 -1.048 H6 AWB 55 AWB HO6 HO6 H 0 1 N N N 16.187 87.509 -24.636 5.670 -1.686 0.904 HO6 AWB 56 AWB H7 H7 H 0 1 N N N 21.965 87.226 -31.358 -2.549 -0.885 0.897 H7 AWB 57 AWB H8 H8 H 0 1 N N N 20.608 85.442 -29.293 0.234 -0.951 0.195 H8 AWB 58 AWB H10 H10 H 0 1 N N N 19.051 89.337 -28.907 1.570 -1.101 3.474 H10 AWB 59 AWB H11 H11 H 0 1 N N N 20.406 89.843 -27.184 -0.516 0.027 4.233 H11 AWB 60 AWB H13 H13 H 0 1 N N N 18.951 88.938 -25.404 0.267 2.370 3.905 H13 AWB 61 AWB H13A H13A H 0 0 N N N 19.655 87.310 -25.684 1.622 1.282 4.290 H13A AWB 62 AWB H13B H13B H 0 0 N N N 20.698 88.651 -25.101 1.359 1.816 2.612 H13B AWB 63 AWB H18 H18 H 0 1 N N N 11.910 88.706 -25.563 5.045 0.949 -3.239 H18 AWB 64 AWB H19 H19 H 0 1 N N N 12.079 89.823 -27.717 2.610 1.144 -2.956 H19 AWB 65 AWB H20 H20 H 0 1 N N N 14.241 90.048 -28.852 1.548 0.451 -0.854 H20 AWB 66 AWB H21 H21 H 0 1 N N N 15.517 86.465 -24.004 8.343 -0.235 -2.812 H21 AWB 67 AWB H22 H22 H 0 1 N N N 20.492 84.374 -31.536 -1.377 -3.243 -1.017 H22 AWB 68 AWB H22A H22A H 0 0 N N N 18.900 85.061 -31.068 -0.467 -2.017 -1.932 H22A AWB 69 AWB H22B H22B H 0 0 N N N 19.939 85.928 -32.249 0.398 -3.173 -0.890 H22B AWB 70 AWB H24 H24 H 0 1 N N N 25.397 85.268 -33.001 -4.905 -1.753 -2.654 H24 AWB 71 AWB H24A H24A H 0 0 N N N 25.087 84.408 -31.455 -3.700 -3.031 -2.941 H24A AWB 72 AWB H25 H25 H 0 1 N N N 25.077 82.632 -32.935 -4.870 -4.451 -1.230 H25 AWB 73 AWB H26 H26 H 0 1 N N N 22.843 81.866 -33.598 -6.935 -2.207 -1.348 H26 AWB 74 AWB H26A H26A H 0 0 N N N 22.843 82.506 -31.920 -7.136 -3.759 -0.501 H26A AWB 75 AWB H26B H26B H 0 0 N N N 22.172 83.497 -33.259 -5.906 -2.598 0.051 H26B AWB 76 AWB H27 H27 H 0 1 N N N 24.214 82.689 -35.247 -5.374 -4.684 -3.647 H27 AWB 77 AWB H27A H27A H 0 0 N N N 23.764 84.414 -35.020 -6.826 -4.978 -2.660 H27A AWB 78 AWB H27B H27B H 0 0 N N N 25.489 83.918 -34.947 -6.624 -3.425 -3.507 H27B AWB 79 # 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 AWB C C1 SING N N 1 AWB N C10 SING N N 2 AWB N C14 SING N N 3 AWB O C8 SING N N 4 AWB O C9 SING N N 5 AWB C1 C2 SING N N 6 AWB N1 C17 SING N N 7 AWB N1 C21 SING N N 8 AWB O1 C9 DOUB N N 9 AWB C2 C3 SING N N 10 AWB O2 C11 SING N N 11 AWB O2 C12 SING N N 12 AWB C3 C4 SING N N 13 AWB O3 C12 DOUB N N 14 AWB C4 C5 SING N N 15 AWB O4 C14 DOUB N N 16 AWB C5 C6 SING N N 17 AWB O5 C21 DOUB N N 18 AWB C6 C7 SING N N 19 AWB C6 C12 SING N N 20 AWB O6 C16 SING N N 21 AWB C7 O7 SING N N 22 AWB C7 C8 SING N N 23 AWB O7 C23 SING N N 24 AWB C8 C22 SING N N 25 AWB O8 C23 DOUB N N 26 AWB C9 C10 SING N N 27 AWB C10 C11 SING N N 28 AWB C11 C13 SING N N 29 AWB C14 C15 SING N N 30 AWB C15 C16 DOUB Y N 31 AWB C15 C20 SING Y N 32 AWB C16 C17 SING Y N 33 AWB C17 C18 DOUB Y N 34 AWB C18 C19 SING Y N 35 AWB C19 C20 DOUB Y N 36 AWB C23 C24 SING N N 37 AWB C24 C25 SING N N 38 AWB C25 C26 SING N N 39 AWB C25 C27 SING N N 40 AWB C H SING N N 41 AWB C HA SING N N 42 AWB C HB SING N N 43 AWB N HN SING N N 44 AWB C1 H1 SING N N 45 AWB C1 H1A SING N N 46 AWB N1 HN1 SING N N 47 AWB C2 H2 SING N N 48 AWB C2 H2A SING N N 49 AWB C3 H3 SING N N 50 AWB C3 H3A SING N N 51 AWB C4 H4 SING N N 52 AWB C4 H4A SING N N 53 AWB C5 H5 SING N N 54 AWB C5 H5A SING N N 55 AWB C6 H6 SING N N 56 AWB O6 HO6 SING N N 57 AWB C7 H7 SING N N 58 AWB C8 H8 SING N N 59 AWB C10 H10 SING N N 60 AWB C11 H11 SING N N 61 AWB C13 H13 SING N N 62 AWB C13 H13A SING N N 63 AWB C13 H13B SING N N 64 AWB C18 H18 SING N N 65 AWB C19 H19 SING N N 66 AWB C20 H20 SING N N 67 AWB C21 H21 SING N N 68 AWB C22 H22 SING N N 69 AWB C22 H22A SING N N 70 AWB C22 H22B SING N N 71 AWB C24 H24 SING N N 72 AWB C24 H24A SING N N 73 AWB C25 H25 SING N N 74 AWB C26 H26 SING N N 75 AWB C26 H26A SING N N 76 AWB C26 H26B SING N N 77 AWB C27 H27 SING N N 78 AWB C27 H27A SING N N 79 AWB C27 H27B SING N N 80 # 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 AWB InChI InChI 1.03 "InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1" AWB InChIKey InChI 1.03 UIFFUZWRFRDZJC-SBOOETFBSA-N AWB SMILES_CANONICAL CACTVS 3.385 "CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O" AWB SMILES CACTVS 3.385 "CCCCCC[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O" AWB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C" AWB SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(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 AWB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AWB "Create component" 2015-08-28 EBI AWB "Initial release" 2015-09-09 RCSB #