data_J8H # _chem_comp.id J8H _chem_comp.name "(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-09 _chem_comp.pdbx_modified_date 2019-04-19 _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 536.599 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J8H _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 6QMK _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 J8H C1 C1 C 0 1 N N N 13.655 65.660 22.960 -4.267 -0.609 -2.955 C1 J8H 1 J8H O2 O1 O 0 1 N N N 13.105 64.524 23.629 -4.422 0.489 -2.053 O2 J8H 2 J8H C3 C2 C 0 1 Y N N 13.869 63.904 24.585 -3.765 0.409 -0.866 C3 J8H 3 J8H C4 C3 C 0 1 Y N N 15.088 64.368 25.076 -2.990 -0.696 -0.573 C4 J8H 4 J8H C5 C4 C 0 1 Y N N 15.797 63.663 26.054 -2.316 -0.784 0.638 C5 J8H 5 J8H C6 C5 C 0 1 Y N N 15.252 62.472 26.531 -2.406 0.218 1.561 C6 J8H 6 J8H C7 C6 C 0 1 Y N N 14.016 62.002 26.033 -3.184 1.348 1.289 C7 J8H 7 J8H N8 N1 N 0 1 Y N N 13.306 60.882 26.350 -3.479 2.481 1.958 N8 J8H 8 J8H N9 N2 N 0 1 Y N N 12.207 60.873 25.616 -4.260 3.207 1.238 N9 J8H 9 J8H N10 N3 N 0 1 Y N N 12.229 61.992 24.836 -4.526 2.647 0.109 N10 J8H 10 J8H C11 C7 C 0 1 N N N 11.133 62.254 23.912 -5.393 3.192 -0.938 C11 J8H 11 J8H C12 C8 C 0 1 Y N N 13.347 62.705 25.084 -3.864 1.444 0.062 C12 J8H 12 J8H C13 C9 C 0 1 N N S 17.134 64.156 26.603 -1.476 -1.999 0.938 C13 J8H 13 J8H C14 C10 C 0 1 N N N 17.698 65.351 25.845 -2.313 -3.262 0.727 C14 J8H 14 J8H C15 C11 C 0 1 N N N 18.001 65.073 24.381 -1.514 -4.470 1.143 C15 J8H 15 J8H O16 O2 O 0 1 N N N 18.572 64.004 24.064 -2.051 -5.696 1.045 O16 J8H 16 J8H O17 O3 O 0 1 N N N 17.645 65.964 23.573 -0.390 -4.334 1.566 O17 J8H 17 J8H C18 C12 C 0 1 Y N N 17.075 64.434 28.098 -0.285 -2.026 0.016 C18 J8H 18 J8H C19 C13 C 0 1 Y N N 18.102 64.004 28.928 -0.464 -2.236 -1.339 C19 J8H 19 J8H C20 C14 C 0 1 Y N N 18.055 64.253 30.289 0.629 -2.260 -2.185 C20 J8H 20 J8H C21 C15 C 0 1 Y N N 16.986 64.934 30.855 1.901 -2.075 -1.677 C21 J8H 21 J8H C22 C16 C 0 1 N N N 16.986 65.178 32.342 3.092 -2.102 -2.599 C22 J8H 22 J8H C23 C17 C 0 1 Y N N 15.944 65.374 30.031 2.080 -1.864 -0.323 C23 J8H 23 J8H C24 C18 C 0 1 N N N 14.759 66.119 30.598 3.467 -1.661 0.231 C24 J8H 24 J8H N25 N4 N 0 1 N N N 13.798 65.233 31.295 3.889 -0.278 -0.003 N25 J8H 25 J8H C26 C19 C 0 1 N N N 13.183 64.181 30.446 4.491 0.106 -1.276 C26 J8H 26 J8H C27 C20 C 0 1 N N N 12.072 64.711 29.541 3.667 1.128 -2.043 C27 J8H 27 J8H O29 O4 O 0 1 N N N 10.900 65.090 30.287 3.593 2.373 -1.341 O29 J8H 28 J8H C30 C21 C 0 1 Y N N 10.851 66.399 30.734 2.488 2.555 -0.569 C30 J8H 29 J8H C31 C22 C 0 1 Y N N 9.916 67.240 30.151 1.491 3.432 -0.980 C31 J8H 30 J8H C32 C23 C 0 1 Y N N 9.823 68.551 30.557 0.346 3.573 -0.221 C32 J8H 31 J8H C33 C24 C 0 1 Y N N 10.664 69.034 31.551 0.178 2.846 0.944 C33 J8H 32 J8H C34 C25 C 0 1 Y N N 11.599 68.196 32.135 1.178 1.985 1.369 C34 J8H 33 J8H C35 C26 C 0 1 Y N N 11.687 66.878 31.722 2.325 1.868 0.623 C35 J8H 34 J8H S36 S1 S 0 1 N N N 12.892 65.837 32.491 3.682 0.880 1.179 S36 J8H 35 J8H O37 O5 O 0 1 N N N 12.197 64.753 33.105 3.240 0.201 2.346 O37 J8H 36 J8H O38 O6 O 0 1 N N N 13.740 66.659 33.296 4.834 1.712 1.143 O38 J8H 37 J8H C39 C27 C 0 1 Y N N 16.010 65.115 28.669 0.987 -1.835 0.523 C39 J8H 38 J8H H1B H1 H 0 1 N N N 12.928 66.043 22.228 -4.842 -0.418 -3.862 H1B J8H 39 J8H H1 H2 H 0 1 N N N 13.882 66.445 23.697 -3.214 -0.723 -3.211 H1 J8H 40 J8H H1A H3 H 0 1 N N N 14.579 65.367 22.440 -4.628 -1.522 -2.482 H1A J8H 41 J8H H4 H4 H 0 1 N N N 15.494 65.292 24.693 -2.907 -1.499 -1.291 H4 J8H 42 J8H H6 H5 H 0 1 N N N 15.777 61.905 27.285 -1.878 0.139 2.500 H6 J8H 43 J8H H11 H6 H 0 1 N N N 10.390 61.446 23.985 -6.419 2.864 -0.768 H11 J8H 44 J8H H11A H7 H 0 0 N N N 10.659 63.213 24.168 -5.352 4.281 -0.914 H11A J8H 45 J8H H11B H8 H 0 0 N N N 11.523 62.301 22.885 -5.055 2.836 -1.912 H11B J8H 46 J8H H13 H9 H 0 1 N N N 17.850 63.332 26.466 -1.134 -1.958 1.972 H13 J8H 47 J8H H14A H10 H 0 0 N N N 18.631 65.663 26.337 -3.220 -3.201 1.328 H14A J8H 48 J8H H14 H11 H 0 1 N N N 16.965 66.169 25.896 -2.581 -3.349 -0.326 H14 J8H 49 J8H H2 H12 H 0 1 N N N 18.692 63.976 23.122 -1.500 -6.440 1.324 H2 J8H 50 J8H H19 H13 H 0 1 N N N 18.943 63.472 28.509 -1.458 -2.380 -1.736 H19 J8H 51 J8H H20 H14 H 0 1 N N N 18.862 63.912 30.920 0.489 -2.425 -3.243 H20 J8H 52 J8H H22 H15 H 0 1 N N N 16.491 64.339 32.852 3.290 -1.096 -2.967 H22 J8H 53 J8H H22A H16 H 0 0 N N N 18.023 65.264 32.699 3.964 -2.468 -2.056 H22A J8H 54 J8H H22B H17 H 0 0 N N N 16.445 66.110 32.560 2.885 -2.763 -3.441 H22B J8H 55 J8H H24 H18 H 0 1 N N N 15.126 66.869 31.313 3.463 -1.863 1.303 H24 J8H 56 J8H H24A H19 H 0 0 N N N 14.235 66.624 29.773 4.159 -2.341 -0.264 H24A J8H 57 J8H H26 H20 H 0 1 N N N 12.760 63.406 31.102 5.478 0.526 -1.084 H26 J8H 58 J8H H26A H21 H 0 0 N N N 13.967 63.739 29.814 4.604 -0.785 -1.893 H26A J8H 59 J8H H60 H22 H 0 1 N N N 11.796 63.926 28.821 4.123 1.295 -3.019 H60 J8H 60 J8H H27 H23 H 0 1 N N N 12.447 65.591 28.998 2.658 0.738 -2.185 H27 J8H 61 J8H H31 H24 H 0 1 N N N 9.261 66.866 29.378 1.612 4.003 -1.889 H31 J8H 62 J8H H32 H25 H 0 1 N N N 9.095 69.206 30.102 -0.426 4.257 -0.540 H32 J8H 63 J8H H33 H26 H 0 1 N N N 10.589 70.063 31.869 -0.729 2.950 1.521 H33 J8H 64 J8H H34 H27 H 0 1 N N N 12.255 68.568 32.908 1.056 1.412 2.276 H34 J8H 65 J8H H39 H28 H 0 1 N N N 15.206 65.455 28.033 1.126 -1.667 1.581 H39 J8H 66 # # 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 J8H C1 O2 SING N N 1 J8H O17 C15 DOUB N N 2 J8H O2 C3 SING N N 3 J8H C11 N10 SING N N 4 J8H O16 C15 SING N N 5 J8H C15 C14 SING N N 6 J8H C3 C4 DOUB Y N 7 J8H C3 C12 SING Y N 8 J8H N10 C12 SING Y N 9 J8H N10 N9 SING Y N 10 J8H C4 C5 SING Y N 11 J8H C12 C7 DOUB Y N 12 J8H N9 N8 DOUB Y N 13 J8H C14 C13 SING N N 14 J8H C7 N8 SING Y N 15 J8H C7 C6 SING Y N 16 J8H C5 C6 DOUB Y N 17 J8H C5 C13 SING N N 18 J8H C13 C18 SING N N 19 J8H C18 C39 DOUB Y N 20 J8H C18 C19 SING Y N 21 J8H C39 C23 SING Y N 22 J8H C19 C20 DOUB Y N 23 J8H C27 O29 SING N N 24 J8H C27 C26 SING N N 25 J8H C23 C24 SING N N 26 J8H C23 C21 DOUB Y N 27 J8H C31 C32 DOUB Y N 28 J8H C31 C30 SING Y N 29 J8H O29 C30 SING N N 30 J8H C20 C21 SING Y N 31 J8H C26 N25 SING N N 32 J8H C32 C33 SING Y N 33 J8H C24 N25 SING N N 34 J8H C30 C35 DOUB Y N 35 J8H C21 C22 SING N N 36 J8H N25 S36 SING N N 37 J8H C33 C34 DOUB Y N 38 J8H C35 C34 SING Y N 39 J8H C35 S36 SING N N 40 J8H S36 O37 DOUB N N 41 J8H S36 O38 DOUB N N 42 J8H C1 H1B SING N N 43 J8H C1 H1 SING N N 44 J8H C1 H1A SING N N 45 J8H C4 H4 SING N N 46 J8H C6 H6 SING N N 47 J8H C11 H11 SING N N 48 J8H C11 H11A SING N N 49 J8H C11 H11B SING N N 50 J8H C13 H13 SING N N 51 J8H C14 H14A SING N N 52 J8H C14 H14 SING N N 53 J8H O16 H2 SING N N 54 J8H C19 H19 SING N N 55 J8H C20 H20 SING N N 56 J8H C22 H22 SING N N 57 J8H C22 H22A SING N N 58 J8H C22 H22B SING N N 59 J8H C24 H24 SING N N 60 J8H C24 H24A SING N N 61 J8H C26 H26 SING N N 62 J8H C26 H26A SING N N 63 J8H C27 H60 SING N N 64 J8H C27 H27 SING N N 65 J8H C31 H31 SING N N 66 J8H C32 H32 SING N N 67 J8H C33 H33 SING N N 68 J8H C34 H34 SING N N 69 J8H C39 H39 SING N N 70 # # 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 J8H InChI InChI 1.03 "InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)/t21-/m0/s1" J8H InChIKey InChI 1.03 RTGHTXKISWZXKJ-NRFANRHFSA-N J8H SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3" J8H SMILES CACTVS 3.385 "COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3" J8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C" J8H SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1CN2CCOc3ccccc3S2(=O)=O)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C" # _pdbx_chem_comp_identifier.comp_id J8H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic 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 J8H "Create component" 2019-02-09 RCSB J8H "Initial release" 2019-04-24 RCSB ##