data_QGM # _chem_comp.id QGM _chem_comp.name "(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl2 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-29 _chem_comp.pdbx_modified_date 2020-07-10 _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 380.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QGM _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 6USU _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 QGM N N1 N 0 1 N N N -10.519 -9.264 39.624 -2.357 1.960 -0.220 N QGM 1 QGM CA C1 C 0 1 N N R -10.783 -8.044 40.414 -0.969 2.423 -0.086 CA QGM 2 QGM C C2 C 0 1 N N N -10.510 -6.849 39.667 -0.949 3.908 0.171 C QGM 3 QGM O O1 O 0 1 N N N -10.577 -5.744 40.265 0.167 4.615 -0.067 O QGM 4 QGM CB C3 C 0 1 N N N -12.219 -8.144 40.929 -0.341 1.682 1.102 CB QGM 5 QGM CG C4 C 0 1 N N S -12.414 -9.462 41.770 -0.309 0.186 0.789 CG QGM 6 QGM CD1 C5 C 0 1 Y N N -11.837 -10.607 41.166 -1.671 -0.290 0.356 CD1 QGM 7 QGM ND2 N2 N 0 1 N N N -11.801 -9.420 43.113 0.656 -0.064 -0.283 ND2 QGM 8 QGM OXT O2 O 0 1 N N N -10.195 -6.977 38.456 -1.937 4.462 0.590 OXT QGM 9 QGM CAF C6 C 0 1 Y N N -12.479 -7.346 49.015 6.888 -0.932 -0.105 CAF QGM 10 QGM CAG C7 C 0 1 Y N N -12.346 -8.723 48.873 6.536 -0.207 -1.229 CAG QGM 11 QGM CAH C8 C 0 1 Y N N -12.288 -6.517 47.908 5.908 -1.451 0.721 CAH QGM 12 QGM CAI C9 C 0 1 Y N N -12.021 -9.275 47.632 5.204 0.005 -1.527 CAI QGM 13 QGM CAJ C10 C 0 1 Y N N -11.973 -7.067 46.663 4.574 -1.242 0.429 CAJ QGM 14 QGM CAK C11 C 0 1 Y N N -11.624 -13.047 41.120 -3.205 -2.111 0.047 CAK QGM 15 QGM CAL C12 C 0 1 Y N N -10.367 -11.676 39.612 -3.871 0.116 -0.525 CAL QGM 16 QGM CAR C13 C 0 1 N N N -12.260 -8.798 44.229 1.969 -0.165 0.002 CAR QGM 17 QGM CAS C14 C 0 1 Y N N -10.723 -12.936 40.087 -4.159 -1.232 -0.438 CAS QGM 18 QGM CAT C15 C 0 1 Y N N -11.847 -8.454 46.521 4.218 -0.510 -0.696 CAT QGM 19 QGM CAU C16 C 0 1 Y N N -12.162 -11.885 41.637 -1.967 -1.642 0.441 CAU QGM 20 QGM CAV C17 C 0 1 Y N N -10.905 -10.510 40.138 -2.626 0.590 -0.127 CAV QGM 21 QGM NAN N3 N 0 1 N N N -11.535 -9.029 45.353 2.867 -0.297 -0.995 NAN QGM 22 QGM OAB O3 O 0 1 N N N -13.249 -8.064 44.218 2.344 -0.138 1.158 OAB QGM 23 QGM CLD CL1 CL 0 0 N N N -10.032 -14.382 39.458 -5.713 -1.824 -0.936 CLD QGM 24 QGM CLE CL2 CL 0 0 N N N -13.226 -12.084 42.826 -0.775 -2.750 1.046 CLE QGM 25 QGM H1 H1 H 0 1 N N N -9.532 -9.305 39.471 -3.076 2.595 -0.367 H1 QGM 26 QGM H2 H2 H 0 1 N N N -10.121 -8.062 41.292 -0.415 2.197 -0.997 H2 QGM 27 QGM H3 H3 H 0 1 N N N -10.355 -5.044 39.663 0.132 5.564 0.112 H3 QGM 28 QGM H4 H4 H 0 1 N N N -12.437 -7.273 41.565 0.675 2.043 1.261 H4 QGM 29 QGM H5 H5 H 0 1 N N N -12.910 -8.155 40.073 -0.937 1.856 1.998 H5 QGM 30 QGM H6 H6 H 0 1 N N N -13.497 -9.619 41.886 -0.007 -0.362 1.682 H6 QGM 31 QGM H7 H7 H 0 1 N N N -10.937 -9.913 43.213 0.350 -0.158 -1.199 H7 QGM 32 QGM H8 H8 H 0 1 N N N -12.729 -6.920 49.976 7.930 -1.097 0.125 H8 QGM 33 QGM H9 H9 H 0 1 N N N -12.495 -9.368 49.726 7.303 0.194 -1.875 H9 QGM 34 QGM H10 H10 H 0 1 N N N -12.384 -5.447 48.015 6.186 -2.021 1.595 H10 QGM 35 QGM H11 H11 H 0 1 N N N -11.904 -10.344 47.534 4.930 0.572 -2.404 H11 QGM 36 QGM H12 H12 H 0 1 N N N -11.827 -6.422 45.809 3.810 -1.648 1.074 H12 QGM 37 QGM H13 H13 H 0 1 N N N -11.902 -14.013 41.515 -3.430 -3.165 0.117 H13 QGM 38 QGM H14 H14 H 0 1 N N N -9.649 -11.604 38.808 -4.614 0.803 -0.903 H14 QGM 39 QGM H15 H15 H 0 1 N N N -10.748 -9.644 45.307 2.578 -0.243 -1.919 H15 QGM 40 # # 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 QGM OXT C DOUB N N 1 QGM CLD CAS SING N N 2 QGM CAL CAS DOUB Y N 3 QGM CAL CAV SING Y N 4 QGM N CAV SING N N 5 QGM N CA SING N N 6 QGM C O SING N N 7 QGM C CA SING N N 8 QGM CAS CAK SING Y N 9 QGM CAV CD1 DOUB Y N 10 QGM CA CB SING N N 11 QGM CB CG SING N N 12 QGM CAK CAU DOUB Y N 13 QGM CD1 CAU SING Y N 14 QGM CD1 CG SING N N 15 QGM CAU CLE SING N N 16 QGM CG ND2 SING N N 17 QGM ND2 CAR SING N N 18 QGM OAB CAR DOUB N N 19 QGM CAR NAN SING N N 20 QGM NAN CAT SING N N 21 QGM CAT CAJ DOUB Y N 22 QGM CAT CAI SING Y N 23 QGM CAJ CAH SING Y N 24 QGM CAI CAG DOUB Y N 25 QGM CAH CAF DOUB Y N 26 QGM CAG CAF SING Y N 27 QGM N H1 SING N N 28 QGM CA H2 SING N N 29 QGM O H3 SING N N 30 QGM CB H4 SING N N 31 QGM CB H5 SING N N 32 QGM CG H6 SING N N 33 QGM ND2 H7 SING N N 34 QGM CAF H8 SING N N 35 QGM CAG H9 SING N N 36 QGM CAH H10 SING N N 37 QGM CAI H11 SING N N 38 QGM CAJ H12 SING N N 39 QGM CAK H13 SING N N 40 QGM CAL H14 SING N N 41 QGM NAN H15 SING N N 42 # # 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 QGM SMILES ACDLabs 12.01 "N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc(c3)Cl)Cl" QGM InChI InChI 1.03 "InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1" QGM InChIKey InChI 1.03 UCKHICKHGAOGAP-UONOGXRCSA-N QGM SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1" QGM SMILES CACTVS 3.385 "OC(=O)[CH]1C[CH](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1" QGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)N[C@H]2C[C@@H](Nc3c2c(cc(c3)Cl)Cl)C(=O)O" QGM SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)NC2CC(Nc3c2c(cc(c3)Cl)Cl)C(=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 QGM "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid" QGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},4~{S})-5,7-bis(chloranyl)-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic 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 QGM "Create component" 2019-10-29 RCSB QGM "Initial release" 2020-07-15 RCSB ##