data_1F1 # _chem_comp.id 1F1 _chem_comp.name "1H-indole-6-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 161.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1F1 _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 3KFR _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 1F1 O1 O1 O 0 1 N N N -9.218 22.607 -25.590 2.885 -1.446 0.002 O1 1F1 1 1F1 C2 C2 C 0 1 N N N -9.688 21.567 -24.914 2.545 -0.279 0.002 C2 1F1 2 1F1 O3 O3 O 0 1 N N N -9.062 20.509 -24.914 3.477 0.694 -0.004 O3 1F1 3 1F1 C4 C4 C 0 1 Y N N -10.980 21.687 -24.181 1.113 0.071 0.002 C4 1F1 4 1F1 C5 C5 C 0 1 Y N N -11.499 22.953 -23.901 0.724 1.419 0.002 C5 1F1 5 1F1 C6 C6 C 0 1 Y N N -12.704 23.110 -23.235 -0.596 1.755 0.001 C6 1F1 6 1F1 C7 C7 C 0 1 Y N N -13.369 21.954 -22.848 -1.572 0.752 0.000 C7 1F1 7 1F1 C8 C8 C 0 1 Y N N -14.566 21.760 -22.176 -3.035 0.763 -0.001 C8 1F1 8 1F1 C9 C9 C 0 1 Y N N -14.742 20.389 -22.044 -3.438 -0.520 -0.001 C9 1F1 9 1F1 N10 N10 N 0 1 Y N N -13.693 19.766 -22.624 -2.354 -1.350 0.000 N10 1F1 10 1F1 C11 C11 C 0 1 Y N N -12.845 20.689 -23.115 -1.194 -0.605 0.001 C11 1F1 11 1F1 C12 C12 C 0 1 Y N N -11.641 20.528 -23.790 0.152 -0.939 -0.004 C12 1F1 12 1F1 HO3 HO3 H 0 1 N N N -8.276 20.606 -25.439 4.403 0.415 -0.007 HO3 1F1 13 1F1 H5 H5 H 0 1 N N N -10.949 23.829 -24.210 1.475 2.194 0.002 H5 1F1 14 1F1 H6 H6 H 0 1 N N N -13.109 24.089 -23.026 -0.889 2.794 0.001 H6 1F1 15 1F1 H8 H8 H 0 1 N N N -15.235 22.530 -21.822 -3.670 1.636 -0.001 H8 1F1 16 1F1 H9 H9 H 0 1 N N N -15.576 19.903 -21.560 -4.468 -0.845 -0.001 H9 1F1 17 1F1 H12 H12 H 0 1 N N N -11.238 19.549 -24.001 0.454 -1.975 -0.008 H12 1F1 18 1F1 HN10 HN10 H 0 0 N N N -13.566 18.776 -22.680 -2.394 -2.319 0.001 HN10 1F1 19 # 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 1F1 O1 C2 DOUB N N 1 1F1 C2 O3 SING N N 2 1F1 C2 C4 SING N N 3 1F1 O3 HO3 SING N N 4 1F1 C4 C5 DOUB Y N 5 1F1 C4 C12 SING Y N 6 1F1 C5 C6 SING Y N 7 1F1 C5 H5 SING N N 8 1F1 C6 C7 DOUB Y N 9 1F1 C6 H6 SING N N 10 1F1 C11 C7 SING Y N 11 1F1 C7 C8 SING Y N 12 1F1 C8 C9 DOUB Y N 13 1F1 C8 H8 SING N N 14 1F1 N10 C9 SING Y N 15 1F1 C9 H9 SING N N 16 1F1 C11 N10 SING Y N 17 1F1 C12 C11 DOUB Y N 18 1F1 C12 H12 SING N N 19 1F1 N10 HN10 SING N N 20 # 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 1F1 SMILES ACDLabs 11.02 "O=C(O)c1ccc2c(c1)ncc2" 1F1 SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1ccc2cc[nH]c2c1" 1F1 SMILES CACTVS 3.352 "OC(=O)c1ccc2cc[nH]c2c1" 1F1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc2c1cc[nH]2)C(=O)O" 1F1 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc2c1cc[nH]2)C(=O)O" 1F1 InChI InChI 1.03 "InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)" 1F1 InChIKey InChI 1.03 GHTDODSYDCPOCW-UHFFFAOYSA-N # 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 1F1 "SYSTEMATIC NAME" ACDLabs 11.02 "1H-indole-6-carboxylic acid" 1F1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1H-indole-6-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 1F1 "Create component" 2009-10-30 RCSB 1F1 "Modify aromatic_flag" 2011-06-04 RCSB 1F1 "Modify descriptor" 2011-06-04 RCSB #