data_GNM # _chem_comp.id GNM _chem_comp.name "8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 Br N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-30 _chem_comp.pdbx_modified_date 2019-05-24 _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 268.064 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNM _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 6DJH _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 GNM C10 C1 C 0 1 Y N N -7.571 -15.650 29.856 2.169 1.816 -0.009 C10 GNM 1 GNM C13 C2 C 0 1 Y N N -7.687 -13.604 31.767 -0.540 1.252 0.004 C13 GNM 2 GNM C02 C3 C 0 1 N N N -7.001 -11.734 35.040 -3.747 -0.921 -0.001 C02 GNM 3 GNM C04 C4 C 0 1 N N N -7.023 -12.766 33.919 -2.337 -0.507 -0.001 C04 GNM 4 GNM C05 C5 C 0 1 N N N -6.314 -13.949 34.094 -1.329 -1.449 -0.007 C05 GNM 5 GNM C07 C6 C 0 1 Y N N -6.957 -14.737 32.020 0.394 0.202 -0.002 C07 GNM 6 GNM C08 C7 C 0 1 Y N N -6.892 -15.766 31.063 1.755 0.502 -0.003 C08 GNM 7 GNM C11 C8 C 0 1 Y N N -8.315 -14.501 29.594 1.245 2.851 -0.008 C11 GNM 8 GNM C12 C9 C 0 1 Y N N -8.375 -13.481 30.542 -0.105 2.577 -0.002 C12 GNM 9 GNM C14 C10 C 0 1 N N N -7.733 -12.576 32.731 -1.977 0.920 0.005 C14 GNM 10 GNM N06 N1 N 0 1 N N N -6.282 -14.898 33.174 -0.034 -1.109 -0.007 N06 GNM 11 GNM O01 O1 O 0 1 N N N -7.292 -10.538 34.812 -4.034 -2.103 -0.006 O01 GNM 12 GNM O03 O2 O 0 1 N N N -6.682 -12.092 36.205 -4.723 0.009 0.005 O03 GNM 13 GNM O15 O3 O 0 1 N N N -8.363 -11.586 32.524 -2.829 1.791 0.010 O15 GNM 14 GNM BR9 BR1 BR 0 0 N N N -5.848 -17.350 31.475 3.031 -0.893 0.004 BR09 GNM 15 GNM H1 H1 H 0 1 N N N -7.522 -16.445 29.126 3.225 2.044 -0.009 H1 GNM 16 GNM H4 H4 H 0 1 N N N -8.844 -14.401 28.658 1.585 3.876 -0.013 H4 GNM 17 GNM H5 H5 H 0 1 N N N -8.952 -12.591 30.337 -0.823 3.384 -0.002 H5 GNM 18 GNM H6 H6 H 0 1 N N N -6.711 -11.341 36.787 -5.635 -0.312 0.005 H6 GNM 19 GNM H2 H2 H 0 1 N N N -5.757 -15.734 33.335 0.632 -1.814 -0.012 H2 GNM 20 GNM H3 H3 H 0 1 N N N -5.770 -14.098 35.015 -1.593 -2.497 -0.011 H3 GNM 21 # # 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 GNM C11 C10 SING Y N 1 GNM C11 C12 DOUB Y N 2 GNM C10 C08 DOUB Y N 3 GNM C12 C13 SING Y N 4 GNM C08 BR9 SING N N 5 GNM C08 C07 SING Y N 6 GNM C13 C07 DOUB Y N 7 GNM C13 C14 SING N N 8 GNM C07 N06 SING N N 9 GNM O15 C14 DOUB N N 10 GNM C14 C04 SING N N 11 GNM N06 C05 SING N N 12 GNM C04 C05 DOUB N N 13 GNM C04 C02 SING N N 14 GNM O01 C02 DOUB N N 15 GNM C02 O03 SING N N 16 GNM C10 H1 SING N N 17 GNM C11 H4 SING N N 18 GNM C12 H5 SING N N 19 GNM O03 H6 SING N N 20 GNM N06 H2 SING N N 21 GNM C05 H3 SING N N 22 # # 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 GNM SMILES ACDLabs 12.01 "c2c(c1c(C(C(C(O)=O)=CN1)=O)cc2)Br" GNM InChI InChI 1.03 "InChI=1S/C10H6BrNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)" GNM InChIKey InChI 1.03 NKUGXZLINWIUOR-UHFFFAOYSA-N GNM SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1=CNc2c(Br)cccc2C1=O" GNM SMILES CACTVS 3.385 "OC(=O)C1=CNc2c(Br)cccc2C1=O" GNM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)Br)NC=C(C2=O)C(=O)O" GNM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)Br)NC=C(C2=O)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 GNM "SYSTEMATIC NAME" ACDLabs 12.01 "8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid" GNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-bromanyl-4-oxidanylidene-1~{H}-quinoline-3-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 GNM "Create component" 2018-05-30 RCSB GNM "Initial release" 2019-05-29 RCSB ##