data_J9S # _chem_comp.id J9S _chem_comp.name "N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 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 541.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J9S _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 6MA2 _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 J9S N12 N1 N 0 1 N N N 1.283 -43.806 16.139 -0.925 -1.258 1.695 N12 J9S 1 J9S C13 C1 C 0 1 N N S 1.585 -45.080 16.899 -1.529 -0.419 0.657 C13 J9S 2 J9S C17 C2 C 0 1 N N N -1.312 -49.017 18.248 -2.749 1.963 -1.818 C17 J9S 3 J9S C20 C3 C 0 1 N N N 1.626 -48.333 17.323 -0.984 3.362 0.476 C20 J9S 4 J9S C21 C4 C 0 1 Y N N 2.554 -48.845 16.151 0.505 3.576 0.561 C21 J9S 5 J9S C22 C5 C 0 1 Y N N 2.393 -49.816 15.178 1.284 3.970 -0.447 C22 J9S 6 J9S C24 C6 C 0 1 Y N N 4.544 -49.146 14.502 2.936 3.809 1.132 C24 J9S 7 J9S C28 C7 C 0 1 Y N N 3.327 -45.097 18.866 -3.517 -1.015 -0.750 C28 J9S 8 J9S O01 O1 O 0 1 N N N -0.099 -49.271 9.383 6.733 -0.492 -1.988 O01 J9S 9 J9S C02 C8 C 0 1 N N N 0.032 -48.306 10.118 5.774 -0.817 -1.309 C02 J9S 10 J9S N03 N2 N 0 1 N N N 1.207 -48.214 10.892 4.599 -1.066 -1.911 N03 J9S 11 J9S C04 C9 C 0 1 Y N N 1.446 -47.112 11.778 3.491 -1.436 -1.179 C04 J9S 12 J9S C05 C10 C 0 1 Y N N 0.476 -46.076 11.900 3.589 -1.555 0.220 C05 J9S 13 J9S C06 C11 C 0 1 N N N -0.767 -46.165 11.110 4.874 -1.281 0.867 C06 J9S 14 J9S C07 C12 C 0 1 N N N -0.982 -47.232 10.251 5.927 -0.927 0.090 C07 J9S 15 J9S C08 C13 C 0 1 Y N N 0.773 -44.988 12.817 2.468 -1.929 0.968 C08 J9S 16 J9S C09 C14 C 0 1 Y N N 1.941 -44.870 13.583 1.283 -2.177 0.334 C09 J9S 17 J9S S10 S1 S 0 1 N N N 2.254 -43.437 14.813 -0.129 -2.649 1.277 S10 J9S 18 J9S O11 O2 O 0 1 N N N 3.605 -43.614 15.182 0.364 -3.208 2.486 O11 J9S 19 J9S C14 C15 C 0 1 N N N 0.329 -46.146 16.759 -1.403 1.031 1.047 C14 J9S 20 J9S N15 N3 N 0 1 N N N 0.359 -47.508 16.947 -1.257 1.974 0.095 N15 J9S 21 J9S C16 C16 C 0 1 N N N -0.858 -48.344 16.823 -1.372 1.612 -1.319 C16 J9S 22 J9S O18 O3 O 0 1 N N N -1.563 -48.212 19.179 -3.099 1.677 -3.082 O18 J9S 23 J9S O19 O4 O 0 1 N N N -1.373 -50.273 18.348 -3.540 2.502 -1.081 O19 J9S 24 J9S C23 C17 C 0 1 Y N N 3.492 -49.987 14.266 2.626 4.099 -0.132 C23 J9S 25 J9S S25 S2 S 0 1 Y N N 4.151 -48.145 15.869 1.481 3.352 2.007 S25 J9S 26 J9S O26 O5 O 0 1 N N N -0.707 -45.482 16.464 -1.434 1.349 2.217 O26 J9S 27 J9S C27 C18 C 0 1 Y N N 2.001 -44.828 18.400 -2.986 -0.775 0.508 C27 J9S 28 J9S O29 O6 O 0 1 N N N 4.216 -45.590 17.898 -2.723 -0.935 -1.851 O29 J9S 29 J9S C30 C19 C 0 1 N N N 5.626 -45.824 18.181 -3.346 -1.157 -3.118 C30 J9S 30 J9S C31 C20 C 0 1 Y N N 3.684 -44.871 20.210 -4.859 -1.343 -0.884 C31 J9S 31 J9S C32 C21 C 0 1 Y N N 2.740 -44.377 21.130 -5.662 -1.429 0.236 C32 J9S 32 J9S C33 C22 C 0 1 Y N N 1.429 -44.099 20.710 -5.130 -1.190 1.490 C33 J9S 33 J9S C34 C23 C 0 1 Y N N 1.065 -44.328 19.353 -3.794 -0.863 1.626 C34 J9S 34 J9S O35 O7 O 0 1 N N N 1.960 -42.219 14.177 -0.988 -3.351 0.389 O35 J9S 35 J9S C36 C24 C 0 1 Y N N 2.879 -45.948 13.445 1.183 -2.062 -1.046 C36 J9S 36 J9S C37 C25 C 0 1 Y N N 2.651 -47.026 12.560 2.274 -1.694 -1.802 C37 J9S 37 J9S H121 H1 H 0 0 N N N 1.360 -43.047 16.786 -0.988 -0.997 2.627 H121 J9S 38 J9S H131 H2 H 0 0 N N N 2.445 -45.560 16.409 -1.016 -0.587 -0.290 H131 J9S 39 J9S H202 H3 H 0 0 N N N 1.286 -49.218 17.881 -1.437 3.569 1.446 H202 J9S 40 J9S H201 H4 H 0 0 N N N 2.245 -47.702 17.978 -1.406 4.034 -0.272 H201 J9S 41 J9S H221 H5 H 0 0 N N N 1.494 -50.411 15.108 0.898 4.173 -1.435 H221 J9S 42 J9S H241 H6 H 0 0 N N N 5.463 -49.110 13.936 3.929 3.854 1.556 H241 J9S 43 J9S H031 H7 H 0 0 N N N 1.893 -48.938 10.821 4.529 -0.985 -2.876 H031 J9S 44 J9S H061 H8 H 0 0 N N N -1.516 -45.392 11.202 4.981 -1.363 1.938 H061 J9S 45 J9S H071 H9 H 0 0 N N N -1.894 -47.281 9.675 6.886 -0.724 0.544 H071 J9S 46 J9S H081 H10 H 0 0 N N N 0.034 -44.207 12.916 2.538 -2.021 2.042 H081 J9S 47 J9S H162 H11 H 0 0 N N N -1.681 -47.715 16.453 -1.206 0.540 -1.434 H162 J9S 48 J9S H161 H12 H 0 0 N N N -0.659 -49.150 16.101 -0.626 2.159 -1.896 H161 J9S 49 J9S H1 H13 H 0 1 N N N -1.803 -48.696 19.960 -3.964 1.989 -3.380 H1 J9S 50 J9S H231 H14 H 0 0 N N N 3.487 -50.714 13.467 3.366 4.406 -0.856 H231 J9S 51 J9S H303 H15 H 0 0 N N N 6.123 -46.209 17.278 -3.785 -2.155 -3.137 H303 J9S 52 J9S H302 H16 H 0 0 N N N 6.100 -44.880 18.486 -4.128 -0.413 -3.274 H302 J9S 53 J9S H301 H17 H 0 0 N N N 5.720 -46.560 18.993 -2.601 -1.072 -3.908 H301 J9S 54 J9S H311 H18 H 0 0 N N N 4.692 -45.079 20.538 -5.275 -1.530 -1.863 H311 J9S 55 J9S H321 H19 H 0 0 N N N 3.024 -44.212 22.159 -6.706 -1.684 0.133 H321 J9S 56 J9S H331 H20 H 0 0 N N N 0.703 -43.715 21.411 -5.760 -1.258 2.365 H331 J9S 57 J9S H341 H21 H 0 0 N N N 0.054 -44.118 19.037 -3.381 -0.677 2.606 H341 J9S 58 J9S H361 H22 H 0 0 N N N 3.784 -45.935 14.034 0.239 -2.262 -1.531 H361 J9S 59 J9S H371 H23 H 0 0 N N N 3.397 -47.802 12.469 2.185 -1.607 -2.875 H371 J9S 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 J9S O01 C02 DOUB N N 1 J9S C02 C07 SING N N 2 J9S C02 N03 SING N N 3 J9S C07 C06 DOUB N N 4 J9S N03 C04 SING N N 5 J9S C06 C05 SING N N 6 J9S C04 C05 DOUB Y N 7 J9S C04 C37 SING Y N 8 J9S C05 C08 SING Y N 9 J9S C37 C36 DOUB Y N 10 J9S C08 C09 DOUB Y N 11 J9S C36 C09 SING Y N 12 J9S C09 S10 SING N N 13 J9S O35 S10 DOUB N N 14 J9S C23 C24 DOUB Y N 15 J9S C23 C22 SING Y N 16 J9S C24 S25 SING Y N 17 J9S S10 O11 DOUB N N 18 J9S S10 N12 SING N N 19 J9S C22 C21 DOUB Y N 20 J9S S25 C21 SING Y N 21 J9S N12 C13 SING N N 22 J9S C21 C20 SING N N 23 J9S O26 C14 DOUB N N 24 J9S C14 C13 SING N N 25 J9S C14 N15 SING N N 26 J9S C16 N15 SING N N 27 J9S C16 C17 SING N N 28 J9S C13 C27 SING N N 29 J9S N15 C20 SING N N 30 J9S O29 C30 SING N N 31 J9S O29 C28 SING N N 32 J9S C17 O19 DOUB N N 33 J9S C17 O18 SING N N 34 J9S C27 C28 DOUB Y N 35 J9S C27 C34 SING Y N 36 J9S C28 C31 SING Y N 37 J9S C34 C33 DOUB Y N 38 J9S C31 C32 DOUB Y N 39 J9S C33 C32 SING Y N 40 J9S N12 H121 SING N N 41 J9S C13 H131 SING N N 42 J9S C20 H202 SING N N 43 J9S C20 H201 SING N N 44 J9S C22 H221 SING N N 45 J9S C24 H241 SING N N 46 J9S N03 H031 SING N N 47 J9S C06 H061 SING N N 48 J9S C07 H071 SING N N 49 J9S C08 H081 SING N N 50 J9S C16 H162 SING N N 51 J9S C16 H161 SING N N 52 J9S O18 H1 SING N N 53 J9S C23 H231 SING N N 54 J9S C30 H303 SING N N 55 J9S C30 H302 SING N N 56 J9S C30 H301 SING N N 57 J9S C31 H311 SING N N 58 J9S C32 H321 SING N N 59 J9S C33 H331 SING N N 60 J9S C34 H341 SING N N 61 J9S C36 H361 SING N N 62 J9S 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 J9S SMILES ACDLabs 12.01 "N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC(=O)O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O" J9S InChI InChI 1.03 "InChI=1S/C25H23N3O7S2/c1-35-21-7-3-2-6-19(21)24(25(32)28(15-23(30)31)14-17-5-4-12-36-17)27-37(33,34)18-9-10-20-16(13-18)8-11-22(29)26-20/h2-13,24,27H,14-15H2,1H3,(H,26,29)(H,30,31)/t24-/m0/s1" J9S InChIKey InChI 1.03 OIUMFGYEVQJCBR-DEOSSOPVSA-N J9S SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1[C@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4" J9S SMILES CACTVS 3.385 "COc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4" J9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1[C@@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4" J9S SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4" # 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 J9S "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine" J9S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(2~{S})-2-(2-methoxyphenyl)-2-[(2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]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 J9S "Create component" 2018-08-27 RCSB J9S "Initial release" 2018-10-17 RCSB #