data_JA7 # _chem_comp.id JA7 _chem_comp.name "5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H29 N3 O9 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-27 _chem_comp.pdbx_modified_date 2018-10-12 _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 627.685 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JA7 _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 6MA4 _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 JA7 C10 C1 C 0 1 Y N N 1.742 -44.937 13.406 2.651 1.929 0.957 C10 JA7 1 JA7 N12 N1 N 0 1 N N N 2.132 -44.108 16.165 0.068 1.006 0.743 N12 JA7 2 JA7 C13 C2 C 0 1 N N R 0.945 -44.795 16.860 0.318 -0.306 0.141 C13 JA7 3 JA7 C15 C3 C 0 1 Y N N -0.130 -43.768 19.053 -1.323 0.244 -1.673 C15 JA7 4 JA7 C17 C4 C 0 1 N N N -1.959 -42.078 18.724 -3.358 1.370 -1.180 C17 JA7 5 JA7 C20 C5 C 0 1 N N N -3.738 -40.344 15.484 -6.196 3.131 0.736 C20 JA7 6 JA7 C21 C6 C 0 1 N N N -3.358 -39.293 14.362 -7.516 3.691 0.272 C21 JA7 7 JA7 C24 C7 C 0 1 Y N N -0.082 -43.586 20.446 -1.696 0.267 -3.010 C24 JA7 8 JA7 C26 C8 C 0 1 Y N N 1.972 -44.901 20.638 0.387 -0.751 -3.607 C26 JA7 9 JA7 C28 C9 C 0 1 N N N 0.762 -46.376 16.437 -0.483 -1.354 0.870 C28 JA7 10 JA7 O01 O1 O 0 1 N N N -0.171 -49.568 9.261 8.161 1.913 -1.795 O01 JA7 11 JA7 C02 C10 C 0 1 N N N -0.067 -48.581 10.006 7.132 1.683 -1.185 C02 JA7 12 JA7 N03 N2 N 0 1 N N N 1.152 -48.381 10.719 6.189 2.638 -1.105 N03 JA7 13 JA7 C04 C11 C 0 1 N N N -1.162 -47.598 10.191 6.959 0.420 -0.579 C04 JA7 14 JA7 C05 C12 C 0 1 N N N -0.983 -46.517 11.041 5.822 0.140 0.105 C05 JA7 15 JA7 C06 C13 C 0 1 Y N N 0.298 -46.297 11.792 4.790 1.174 0.198 C06 JA7 16 JA7 C07 C14 C 0 1 Y N N 1.345 -47.243 11.612 5.011 2.417 -0.424 C07 JA7 17 JA7 C08 C15 C 0 1 Y N N 2.588 -47.026 12.339 4.033 3.403 -0.347 C08 JA7 18 JA7 C09 C16 C 0 1 Y N N 2.763 -45.918 13.210 2.864 3.155 0.340 C09 JA7 19 JA7 S11 S1 S 0 1 N N N 1.958 -43.409 14.626 1.148 1.639 1.827 S11 JA7 20 JA7 C14 C17 C 0 1 Y N N 0.912 -44.550 18.409 -0.091 -0.279 -1.309 C14 JA7 21 JA7 O16 O2 O 0 1 N N N -1.151 -43.224 18.274 -2.161 0.737 -0.724 O16 JA7 22 JA7 C18 C18 C 0 1 N N N -3.100 -41.627 17.700 -4.107 1.966 0.013 C18 JA7 23 JA7 C19 C19 C 0 1 N N N -2.625 -40.688 16.508 -5.447 2.535 -0.458 C19 JA7 24 JA7 O22 O3 O 0 1 N N N -3.820 -39.425 13.181 -7.825 3.621 -0.893 O22 JA7 25 JA7 O23 O4 O 0 1 N N N -2.594 -38.331 14.670 -8.347 4.268 1.154 O23 JA7 26 JA7 C25 C20 C 0 1 Y N N 0.947 -44.143 21.236 -0.841 -0.230 -3.973 C25 JA7 27 JA7 C27 C21 C 0 1 Y N N 1.938 -45.094 19.234 0.761 -0.775 -2.277 C27 JA7 28 JA7 N29 N3 N 0 1 N N N -0.475 -47.029 16.290 -0.072 -2.638 0.869 N29 JA7 29 JA7 C30 C22 C 0 1 N N N -0.545 -48.480 15.895 1.208 -2.996 0.254 C30 JA7 30 JA7 C31 C23 C 0 1 N N N -0.454 -49.549 17.066 2.283 -3.022 1.309 C31 JA7 31 JA7 O32 O5 O 0 1 N N N -0.375 -49.085 18.244 3.546 -3.328 0.973 O32 JA7 32 JA7 O33 O6 O 0 1 N N N -0.461 -50.780 16.795 2.009 -2.767 2.458 O33 JA7 33 JA7 C34 C24 C 0 1 N N N -1.800 -46.317 16.492 -0.905 -3.674 1.484 C34 JA7 34 JA7 C35 C25 C 0 1 Y N N -2.594 -45.852 15.216 -1.847 -4.239 0.452 C35 JA7 35 JA7 C36 C26 C 0 1 Y N N -2.906 -44.605 14.715 -1.586 -5.280 -0.339 C36 JA7 36 JA7 C37 C27 C 0 1 Y N N -3.688 -44.596 13.444 -2.606 -5.620 -1.211 C37 JA7 37 JA7 C38 C28 C 0 1 Y N N -3.973 -45.846 12.968 -3.695 -4.855 -1.128 C38 JA7 38 JA7 S39 S2 S 0 1 Y N N -3.296 -47.015 14.076 -3.462 -3.630 0.112 S39 JA7 39 JA7 O40 O7 O 0 1 N N N 1.861 -46.938 16.269 -1.498 -1.043 1.457 O40 JA7 40 JA7 O41 O8 O 0 1 N N N 3.097 -42.661 14.219 1.421 0.610 2.769 O41 JA7 41 JA7 O42 O9 O 0 1 N N N 0.773 -42.631 14.538 0.645 2.916 2.196 O42 JA7 42 JA7 C43 C29 C 0 1 Y N N 0.541 -45.176 12.693 3.595 0.944 0.889 C43 JA7 43 JA7 H121 H1 H 0 0 N N N 2.852 -44.797 16.085 -0.731 1.504 0.507 H121 JA7 44 JA7 H131 H2 H 0 0 N N N 0.045 -44.298 16.469 1.379 -0.543 0.215 H131 JA7 45 JA7 H171 H3 H 0 0 N N N -1.284 -41.224 18.884 -3.104 2.164 -1.883 H171 JA7 46 JA7 H172 H4 H 0 0 N N N -2.439 -42.349 19.676 -3.991 0.635 -1.676 H172 JA7 47 JA7 H201 H5 H 0 0 N N N -4.596 -39.942 16.043 -5.598 3.928 1.179 H201 JA7 48 JA7 H202 H6 H 0 0 N N N -4.033 -41.278 14.983 -6.372 2.353 1.479 H202 JA7 49 JA7 H241 H7 H 0 0 N N N -0.854 -43.003 20.926 -2.655 0.674 -3.296 H241 JA7 50 JA7 H261 H8 H 0 0 N N N 2.766 -45.325 21.235 1.054 -1.139 -4.363 H261 JA7 51 JA7 H031 H9 H 0 0 N N N 1.896 -49.039 10.604 6.340 3.495 -1.533 H031 JA7 52 JA7 H041 H10 H 0 0 N N N -2.097 -47.724 9.665 7.735 -0.327 -0.660 H041 JA7 53 JA7 H051 H11 H 0 0 N N N -1.791 -45.811 11.167 5.682 -0.824 0.572 H051 JA7 54 JA7 H081 H12 H 0 0 N N N 3.399 -47.727 12.212 4.189 4.360 -0.823 H081 JA7 55 JA7 H091 H13 H 0 0 N N N 3.697 -45.813 13.741 2.106 3.921 0.399 H091 JA7 56 JA7 H182 H14 H 0 0 N N N -3.871 -41.087 18.269 -4.283 1.189 0.757 H182 JA7 57 JA7 H181 H15 H 0 0 N N N -3.538 -42.535 17.261 -3.509 2.763 0.456 H181 JA7 58 JA7 H191 H16 H 0 0 N N N -1.810 -41.197 15.973 -6.044 1.738 -0.900 H191 JA7 59 JA7 H192 H17 H 0 0 N N N -2.250 -39.748 16.939 -5.270 3.313 -1.201 H192 JA7 60 JA7 H1 H18 H 0 1 N N N -2.452 -37.782 13.908 -9.182 4.613 0.809 H1 JA7 61 JA7 H251 H19 H 0 0 N N N 0.948 -43.987 22.305 -1.131 -0.212 -5.013 H251 JA7 62 JA7 H271 H20 H 0 0 N N N 2.721 -45.677 18.772 1.720 -1.182 -1.994 H271 JA7 63 JA7 H302 H21 H 0 0 N N N -1.502 -48.637 15.375 1.127 -3.981 -0.206 H302 JA7 64 JA7 H301 H22 H 0 0 N N N 0.286 -48.676 15.201 1.464 -2.260 -0.508 H301 JA7 65 JA7 H2 H23 H 0 1 N N N -0.324 -49.802 18.865 4.201 -3.332 1.685 H2 JA7 66 JA7 H341 H24 H 0 0 N N N -1.600 -45.420 17.097 -0.269 -4.470 1.870 H341 JA7 67 JA7 H342 H25 H 0 0 N N N -2.455 -46.999 17.054 -1.480 -3.240 2.302 H342 JA7 68 JA7 H361 H26 H 0 0 N N N -2.604 -43.694 15.211 -0.650 -5.818 -0.302 H361 JA7 69 JA7 H371 H27 H 0 0 N N N -3.999 -43.689 12.947 -2.525 -6.443 -1.906 H371 JA7 70 JA7 H381 H28 H 0 0 N N N -4.521 -46.071 12.065 -4.585 -4.972 -1.729 H381 JA7 71 JA7 H431 H29 H 0 0 N N N -0.263 -44.468 12.828 3.421 -0.008 1.368 H431 JA7 72 # 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 JA7 O01 C02 DOUB N N 1 JA7 C02 C04 SING N N 2 JA7 C02 N03 SING N N 3 JA7 C04 C05 DOUB N N 4 JA7 N03 C07 SING N N 5 JA7 C05 C06 SING N N 6 JA7 C07 C06 DOUB Y N 7 JA7 C07 C08 SING Y N 8 JA7 C06 C43 SING Y N 9 JA7 C08 C09 DOUB Y N 10 JA7 C43 C10 DOUB Y N 11 JA7 C38 C37 DOUB Y N 12 JA7 C38 S39 SING Y N 13 JA7 O22 C21 DOUB N N 14 JA7 C09 C10 SING Y N 15 JA7 C10 S11 SING N N 16 JA7 C37 C36 SING Y N 17 JA7 S39 C35 SING Y N 18 JA7 O41 S11 DOUB N N 19 JA7 C21 O23 SING N N 20 JA7 C21 C20 SING N N 21 JA7 O42 S11 DOUB N N 22 JA7 S11 N12 SING N N 23 JA7 C36 C35 DOUB Y N 24 JA7 C35 C34 SING N N 25 JA7 C20 C19 SING N N 26 JA7 C30 N29 SING N N 27 JA7 C30 C31 SING N N 28 JA7 N12 C13 SING N N 29 JA7 O40 C28 DOUB N N 30 JA7 N29 C28 SING N N 31 JA7 N29 C34 SING N N 32 JA7 C28 C13 SING N N 33 JA7 C19 C18 SING N N 34 JA7 O33 C31 DOUB N N 35 JA7 C13 C14 SING N N 36 JA7 C31 O32 SING N N 37 JA7 C18 C17 SING N N 38 JA7 O16 C17 SING N N 39 JA7 O16 C15 SING N N 40 JA7 C14 C15 DOUB Y N 41 JA7 C14 C27 SING Y N 42 JA7 C15 C24 SING Y N 43 JA7 C27 C26 DOUB Y N 44 JA7 C24 C25 DOUB Y N 45 JA7 C26 C25 SING Y N 46 JA7 N12 H121 SING N N 47 JA7 C13 H131 SING N N 48 JA7 C17 H171 SING N N 49 JA7 C17 H172 SING N N 50 JA7 C20 H201 SING N N 51 JA7 C20 H202 SING N N 52 JA7 C24 H241 SING N N 53 JA7 C26 H261 SING N N 54 JA7 N03 H031 SING N N 55 JA7 C04 H041 SING N N 56 JA7 C05 H051 SING N N 57 JA7 C08 H081 SING N N 58 JA7 C09 H091 SING N N 59 JA7 C18 H182 SING N N 60 JA7 C18 H181 SING N N 61 JA7 C19 H191 SING N N 62 JA7 C19 H192 SING N N 63 JA7 O23 H1 SING N N 64 JA7 C25 H251 SING N N 65 JA7 C27 H271 SING N N 66 JA7 C30 H302 SING N N 67 JA7 C30 H301 SING N N 68 JA7 O32 H2 SING N N 69 JA7 C34 H341 SING N N 70 JA7 C34 H342 SING N N 71 JA7 C36 H361 SING N N 72 JA7 C37 H371 SING N N 73 JA7 C38 H381 SING N N 74 JA7 C43 H431 SING N N 75 # 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 JA7 SMILES ACDLabs 12.01 "c3(S(NC(c1c(cccc1)OCCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(=O)C=Cc4c3" JA7 InChI InChI 1.03 "InChI=1S/C29H29N3O9S2/c33-25-13-10-19-16-21(11-12-23(19)30-25)43(39,40)31-28(29(38)32(18-27(36)37)17-20-6-5-15-42-20)22-7-1-2-8-24(22)41-14-4-3-9-26(34)35/h1-2,5-8,10-13,15-16,28,31H,3-4,9,14,17-18H2,(H,30,33)(H,34,35)(H,36,37)/t28-/m1/s1" JA7 InChIKey InChI 1.03 VMCJXXUCJJAXMA-MUUNZHRXSA-N JA7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4" JA7 SMILES CACTVS 3.385 "OC(=O)CCCCOc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4" JA7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(=O)O" JA7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(=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 JA7 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid" JA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[2-[(1~{R})-2-[2-hydroxy-2-oxoethyl(thiophen-2-ylmethyl)amino]-2-oxidanylidene-1-[(2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]pentanoic 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 JA7 "Create component" 2018-08-27 RCSB JA7 "Initial release" 2018-10-17 RCSB #