data_JA4 # _chem_comp.id JA4 _chem_comp.name "N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 Cl N3 O7 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 576.041 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JA4 _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 6MA1 _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 JA4 C10 C1 C 0 1 N N N -34.655 -4.833 0.319 5.330 1.445 -2.483 C10 JA4 1 JA4 C13 C2 C 0 1 Y N N -30.547 -3.231 3.113 3.017 -0.712 1.402 C13 JA4 2 JA4 C20 C3 C 0 1 Y N N -31.703 1.664 5.989 -0.374 0.588 0.813 C20 JA4 3 JA4 C21 C4 C 0 1 Y N N -32.030 3.011 5.613 -0.412 1.678 -0.044 C21 JA4 4 JA4 C24 C5 C 0 1 Y N N -32.028 4.048 6.566 -0.004 2.926 0.406 C24 JA4 5 JA4 C26 C6 C 0 1 Y N N -31.373 2.491 8.328 0.475 1.992 2.558 C26 JA4 6 JA4 O01 O1 O 0 1 N N N -31.497 -1.691 6.074 -2.733 -1.118 1.649 O01 JA4 7 JA4 C02 C7 C 0 1 N N N -32.348 -0.924 5.598 -2.294 -0.925 0.535 C02 JA4 8 JA4 C03 C8 C 0 1 N N R -31.672 0.442 4.975 -0.810 -0.770 0.327 C03 JA4 9 JA4 N04 N1 N 0 1 N N N -30.298 0.174 4.412 -0.100 -1.809 1.077 N04 JA4 10 JA4 S05 S1 S 0 1 N N N -29.986 -0.288 2.773 1.236 -2.536 0.422 S05 JA4 11 JA4 C06 C9 C 0 1 Y N N -30.936 -2.034 2.485 2.479 -1.298 0.263 C06 JA4 12 JA4 C07 C10 C 0 1 Y N N -32.075 -2.209 1.643 2.906 -0.923 -0.979 C07 JA4 13 JA4 C08 C11 C 0 1 Y N N -32.796 -3.482 1.417 3.892 0.061 -1.105 C08 JA4 14 JA4 C09 C12 C 0 1 N N N -33.999 -3.618 0.509 4.372 0.487 -2.421 C09 JA4 15 JA4 C11 C13 C 0 1 Y N N -32.329 -4.642 2.092 4.440 0.658 0.046 C11 JA4 16 JA4 C12 C14 C 0 1 Y N N -31.160 -4.491 2.969 3.991 0.260 1.301 C12 JA4 17 JA4 CL1 CL1 CL 0 0 N N N -29.080 -3.121 4.233 2.458 -1.208 2.969 CL1 JA4 18 JA4 N15 N2 N 0 1 N N N -33.010 -5.919 1.897 5.412 1.627 -0.085 N15 JA4 19 JA4 C16 C15 C 0 1 N N N -34.166 -6.051 1.027 5.846 2.012 -1.298 C16 JA4 20 JA4 O17 O2 O 0 1 N N N -34.709 -7.165 0.899 6.707 2.871 -1.376 O17 JA4 21 JA4 O18 O3 O 0 1 N N N -30.498 0.625 1.843 1.709 -3.457 1.395 O18 JA4 22 JA4 O19 O4 O 0 1 N N N -28.599 -0.486 2.609 0.878 -2.917 -0.899 O19 JA4 23 JA4 O22 O5 O 0 1 N N N -32.350 3.261 4.275 -0.847 1.524 -1.322 O22 JA4 24 JA4 C23 C16 C 0 1 N N N -32.810 4.565 3.883 -0.755 2.662 -2.181 C23 JA4 25 JA4 C25 C17 C 0 1 Y N N -31.704 3.794 7.915 0.438 3.080 1.705 C25 JA4 26 JA4 C27 C18 C 0 1 Y N N -31.373 1.448 7.366 0.069 0.748 2.112 C27 JA4 27 JA4 N28 N3 N 0 1 N N N -33.742 -1.278 5.615 -3.134 -0.851 -0.516 N28 JA4 28 JA4 C29 C19 C 0 1 N N N -34.182 -2.584 6.230 -2.598 -0.737 -1.875 C29 JA4 29 JA4 C30 C20 C 0 1 N N N -34.862 -2.452 7.675 -2.419 -2.114 -2.461 C30 JA4 30 JA4 O31 O6 O 0 1 N N N -34.719 -1.371 8.300 -1.842 -2.262 -3.664 O31 JA4 31 JA4 O32 O7 O 0 1 N N N -35.504 -3.455 8.115 -2.794 -3.085 -1.848 O32 JA4 32 JA4 C33 C21 C 0 1 N N N -34.858 -0.413 5.059 -4.583 -0.883 -0.301 C33 JA4 33 JA4 C34 C22 C 0 1 Y N N -34.935 -0.118 3.493 -5.094 0.522 -0.114 C34 JA4 34 JA4 C35 C23 C 0 1 Y N N -34.334 0.813 2.676 -5.517 1.323 -1.094 C35 JA4 35 JA4 C36 C24 C 0 1 Y N N -34.691 0.754 1.228 -5.943 2.574 -0.682 C36 JA4 36 JA4 C37 C25 C 0 1 Y N N -35.588 -0.224 0.922 -5.866 2.789 0.632 C37 JA4 37 JA4 S38 S2 S 0 1 Y N N -35.991 -1.076 2.409 -5.232 1.355 1.429 S38 JA4 38 JA4 H101 H1 H 0 0 N N N -35.511 -4.892 -0.336 5.702 1.773 -3.442 H101 JA4 39 JA4 H241 H2 H 0 0 N N N -32.278 5.053 6.259 -0.032 3.776 -0.260 H241 JA4 40 JA4 H261 H3 H 0 0 N N N -31.123 2.288 9.359 0.821 2.115 3.573 H261 JA4 41 JA4 H031 H4 H 0 0 N N N -32.315 0.730 4.130 -0.580 -0.867 -0.734 H031 JA4 42 JA4 H041 H5 H 0 0 N N N -29.914 -0.557 4.976 -0.412 -2.070 1.957 H041 JA4 43 JA4 H071 H6 H 0 0 N N N -32.443 -1.336 1.125 2.484 -1.384 -1.860 H071 JA4 44 JA4 H091 H7 H 0 0 N N N -34.362 -2.743 -0.010 3.971 0.049 -3.323 H091 JA4 45 JA4 H121 H8 H 0 0 N N N -30.771 -5.345 3.503 4.403 0.710 2.192 H121 JA4 46 JA4 H151 H9 H 0 0 N N N -32.670 -6.728 2.377 5.788 2.037 0.710 H151 JA4 47 JA4 H232 H10 H 0 0 N N N -33.011 4.574 2.802 0.293 2.930 -2.318 H232 JA4 48 JA4 H233 H11 H 0 0 N N N -33.733 4.808 4.429 -1.199 2.425 -3.147 H233 JA4 49 JA4 H231 H12 H 0 0 N N N -32.038 5.312 4.118 -1.288 3.500 -1.731 H231 JA4 50 JA4 H251 H13 H 0 0 N N N -31.710 4.602 8.632 0.756 4.051 2.055 H251 JA4 51 JA4 H271 H14 H 0 0 N N N -31.113 0.450 7.685 0.099 -0.101 2.780 H271 JA4 52 JA4 H292 H15 H 0 0 N N N -34.909 -3.054 5.551 -3.292 -0.167 -2.493 H292 JA4 53 JA4 H291 H16 H 0 0 N N N -33.298 -3.232 6.326 -1.635 -0.227 -1.844 H291 JA4 54 JA4 H1 H17 H 0 1 N N N -35.162 -1.428 9.138 -1.749 -3.164 -3.999 H1 JA4 55 JA4 H332 H18 H 0 0 N N N -34.784 0.562 5.562 -5.069 -1.335 -1.165 H332 JA4 56 JA4 H331 H19 H 0 0 N N N -35.805 -0.899 5.337 -4.804 -1.472 0.590 H331 JA4 57 JA4 H351 H20 H 0 0 N N N -33.642 1.546 3.062 -5.526 1.018 -2.130 H351 JA4 58 JA4 H361 H21 H 0 0 N N N -34.276 1.425 0.491 -6.310 3.319 -1.372 H361 JA4 59 JA4 H371 H22 H 0 0 N N N -35.983 -0.439 -0.060 -6.153 3.703 1.132 H371 JA4 60 # 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 JA4 C10 C09 DOUB N N 1 JA4 C10 C16 SING N N 2 JA4 C09 C08 SING N N 3 JA4 O17 C16 DOUB N N 4 JA4 C37 C36 DOUB Y N 5 JA4 C37 S38 SING Y N 6 JA4 C16 N15 SING N N 7 JA4 C36 C35 SING Y N 8 JA4 C08 C07 DOUB Y N 9 JA4 C08 C11 SING Y N 10 JA4 C07 C06 SING Y N 11 JA4 O18 S05 DOUB N N 12 JA4 N15 C11 SING N N 13 JA4 C11 C12 DOUB Y N 14 JA4 S38 C34 SING Y N 15 JA4 C06 S05 SING N N 16 JA4 C06 C13 DOUB Y N 17 JA4 O19 S05 DOUB N N 18 JA4 C35 C34 DOUB Y N 19 JA4 S05 N04 SING N N 20 JA4 C12 C13 SING Y N 21 JA4 C13 CL1 SING N N 22 JA4 C34 C33 SING N N 23 JA4 C23 O22 SING N N 24 JA4 O22 C21 SING N N 25 JA4 N04 C03 SING N N 26 JA4 C03 C02 SING N N 27 JA4 C03 C20 SING N N 28 JA4 C33 N28 SING N N 29 JA4 C02 N28 SING N N 30 JA4 C02 O01 DOUB N N 31 JA4 C21 C20 DOUB Y N 32 JA4 C21 C24 SING Y N 33 JA4 N28 C29 SING N N 34 JA4 C20 C27 SING Y N 35 JA4 C29 C30 SING N N 36 JA4 C24 C25 DOUB Y N 37 JA4 C27 C26 DOUB Y N 38 JA4 C30 O32 DOUB N N 39 JA4 C30 O31 SING N N 40 JA4 C25 C26 SING Y N 41 JA4 C10 H101 SING N N 42 JA4 C24 H241 SING N N 43 JA4 C26 H261 SING N N 44 JA4 C03 H031 SING N N 45 JA4 N04 H041 SING N N 46 JA4 C07 H071 SING N N 47 JA4 C09 H091 SING N N 48 JA4 C12 H121 SING N N 49 JA4 N15 H151 SING N N 50 JA4 C23 H232 SING N N 51 JA4 C23 H233 SING N N 52 JA4 C23 H231 SING N N 53 JA4 C25 H251 SING N N 54 JA4 C27 H271 SING N N 55 JA4 C29 H292 SING N N 56 JA4 C29 H291 SING N N 57 JA4 O31 H1 SING N N 58 JA4 C33 H332 SING N N 59 JA4 C33 H331 SING N N 60 JA4 C35 H351 SING N N 61 JA4 C36 H361 SING N N 62 JA4 C37 H371 SING N N 63 # 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 JA4 SMILES ACDLabs 12.01 "C2=Cc1cc(c(Cl)cc1NC2=O)S(NC(c3ccccc3OC)C(=O)N(CC(=O)O)Cc4cccs4)(=O)=O" JA4 InChI InChI 1.03 "InChI=1S/C25H22ClN3O7S2/c1-36-20-7-3-2-6-17(20)24(25(33)29(14-23(31)32)13-16-5-4-10-37-16)28-38(34,35)21-11-15-8-9-22(30)27-19(15)12-18(21)26/h2-12,24,28H,13-14H2,1H3,(H,27,30)(H,31,32)/t24-/m1/s1" JA4 InChIKey InChI 1.03 AZINZNCYZJSBMU-XMMPIXPASA-N JA4 SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1[C@@H](N[S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=O)Cc4sccc4" JA4 SMILES CACTVS 3.385 "COc1ccccc1[CH](N[S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=O)Cc4sccc4" JA4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1[C@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O)C=C4" JA4 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O)C=C4" # 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 JA4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine" JA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(2~{R})-2-[(7-chloranyl-2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]-2-(2-methoxyphenyl)ethanoyl]-(thiophen-2-ylmethyl)amino]ethanoic 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 JA4 "Create component" 2018-08-27 RCSB JA4 "Initial release" 2018-10-17 RCSB #