data_1LR # _chem_comp.id 1LR _chem_comp.name "3-(benzoylamino)-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-21 _chem_comp.pdbx_modified_date 2014-03-28 _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 257.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LR _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 4JPF _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 1LR OAJ OAJ O 0 1 N N N -11.692 -15.293 -52.657 1.628 -1.770 -0.151 OAJ F24 1 1LR CAC CAC C 0 1 Y N N -10.483 -15.030 -52.904 1.797 -0.436 0.036 CAC F24 2 1LR CAD CAD C 0 1 Y N N -10.170 -13.745 -53.452 3.084 0.115 0.053 CAD F24 3 1LR CAG CAG C 0 1 N N N -11.220 -12.831 -53.684 4.263 -0.751 -0.125 CAG F24 4 1LR OAH OAH O 0 1 N N N -12.419 -13.167 -53.497 5.500 -0.217 -0.108 OAH F24 5 1LR OAI OAI O 0 1 N N N -11.016 -11.655 -54.134 4.120 -1.947 -0.289 OAI F24 6 1LR CAE CAE C 0 1 Y N N -8.849 -13.398 -53.738 3.245 1.492 0.241 CAE F24 7 1LR CAF CAF C 0 1 Y N N -7.757 -14.290 -53.558 2.141 2.299 0.407 CAF F24 8 1LR CAA CAA C 0 1 Y N N -8.067 -15.556 -53.020 0.868 1.755 0.390 CAA F24 9 1LR CAB CAB C 0 1 Y N N -9.427 -15.963 -52.680 0.690 0.393 0.205 CAB F24 10 1LR NAK NAK N 0 1 N N N -9.812 -17.155 -52.100 -0.601 -0.149 0.183 NAK F24 11 1LR CAL CAL C 0 1 N N N -9.065 -18.165 -51.684 -1.651 0.624 -0.159 CAL F24 12 1LR OAM OAM O 0 1 N N N -7.880 -18.306 -52.021 -1.467 1.762 -0.546 OAM F24 13 1LR CAN CAN C 0 1 Y N N -9.677 -19.154 -50.846 -3.025 0.089 -0.065 CAN F24 14 1LR CAO CAO C 0 1 Y N N -10.717 -18.880 -49.975 -4.115 0.887 -0.419 CAO F24 15 1LR CAP CAP C 0 1 Y N N -11.312 -19.874 -49.144 -5.395 0.381 -0.328 CAP F24 16 1LR CAQ CAQ C 0 1 Y N N -10.824 -21.190 -49.200 -5.600 -0.915 0.112 CAQ F24 17 1LR CAR CAR C 0 1 Y N N -9.770 -21.486 -50.039 -4.525 -1.711 0.465 CAR F24 18 1LR CAS CAS C 0 1 Y N N -9.192 -20.470 -50.885 -3.239 -1.219 0.373 CAS F24 19 1LR H1 H1 H 0 1 N N N -12.991 -12.447 -53.737 6.243 -0.825 -0.229 H1 F24 20 1LR H2 H2 H 0 1 N N N -8.647 -12.406 -54.114 4.236 1.922 0.255 H2 F24 21 1LR H3 H3 H 0 1 N N N -6.746 -14.013 -53.819 2.270 3.361 0.552 H3 F24 22 1LR H4 H4 H 0 1 N N N -7.262 -16.256 -52.852 0.008 2.396 0.521 H4 F24 23 1LR H5 H5 H 0 1 N N N -11.094 -17.869 -49.923 -3.955 1.898 -0.762 H5 F24 24 1LR H6 H6 H 0 1 N N N -12.126 -19.619 -48.481 -6.238 0.997 -0.601 H6 F24 25 1LR H7 H7 H 0 1 N N N -11.270 -21.963 -48.592 -6.604 -1.306 0.181 H7 F24 26 1LR H8 H8 H 0 1 N N N -9.373 -22.490 -50.063 -4.693 -2.721 0.808 H8 F24 27 1LR H9 H9 H 0 1 N N N -8.381 -20.724 -51.552 -2.401 -1.844 0.644 H9 F24 28 1LR H10 H10 H 0 1 N N N -11.759 -16.171 -52.300 1.541 -2.029 -1.079 H10 F24 29 1LR H11 H11 H 0 1 N N N -10.797 -17.272 -51.976 -0.740 -1.081 0.414 H11 F24 30 # 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 1LR OAI CAG DOUB N N 1 1LR CAE CAF SING Y N 2 1LR CAE CAD DOUB Y N 3 1LR CAG OAH SING N N 4 1LR CAG CAD SING N N 5 1LR CAF CAA DOUB Y N 6 1LR CAD CAC SING Y N 7 1LR CAA CAB SING Y N 8 1LR CAC CAB DOUB Y N 9 1LR CAC OAJ SING N N 10 1LR CAB NAK SING N N 11 1LR NAK CAL SING N N 12 1LR OAM CAL DOUB N N 13 1LR CAL CAN SING N N 14 1LR CAS CAN DOUB Y N 15 1LR CAS CAR SING Y N 16 1LR CAN CAO SING Y N 17 1LR CAR CAQ DOUB Y N 18 1LR CAO CAP DOUB Y N 19 1LR CAQ CAP SING Y N 20 1LR OAH H1 SING N N 21 1LR CAE H2 SING N N 22 1LR CAF H3 SING N N 23 1LR CAA H4 SING N N 24 1LR CAO H5 SING N N 25 1LR CAP H6 SING N N 26 1LR CAQ H7 SING N N 27 1LR CAR H8 SING N N 28 1LR CAS H9 SING N N 29 1LR OAJ H10 SING N N 30 1LR NAK H11 SING N N 31 # 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 1LR SMILES ACDLabs 12.01 "O=C(O)c2cccc(NC(=O)c1ccccc1)c2O" 1LR InChI InChI 1.03 "InChI=1S/C14H11NO4/c16-12-10(14(18)19)7-4-8-11(12)15-13(17)9-5-2-1-3-6-9/h1-8,16H,(H,15,17)(H,18,19)" 1LR InChIKey InChI 1.03 ZIRLPQKKFAQFCV-UHFFFAOYSA-N 1LR SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1cccc(NC(=O)c2ccccc2)c1O" 1LR SMILES CACTVS 3.370 "OC(=O)c1cccc(NC(=O)c2ccccc2)c1O" 1LR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)Nc2cccc(c2O)C(=O)O" 1LR SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)Nc2cccc(c2O)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 1LR "SYSTEMATIC NAME" ACDLabs 12.01 "3-(benzoylamino)-2-hydroxybenzoic acid" 1LR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-benzamido-2-oxidanyl-benzoic 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 1LR "Create component" 2013-03-21 RCSB 1LR "Initial release" 2014-04-02 RCSB #