data_4BL # _chem_comp.id 4BL _chem_comp.name "6-methyl-1H-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-21 _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 175.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BL _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 3KAB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4BL C1 C1 C 0 1 Y N N 33.235 25.773 24.738 -1.573 0.042 0.003 C1 4BL 1 4BL N2 N2 N 0 1 Y N N 33.720 25.637 26.004 -0.681 -1.014 0.004 N2 4BL 2 4BL C3 C3 C 0 1 Y N N 34.223 25.525 23.780 -0.879 1.211 0.002 C3 4BL 3 4BL C4 C4 C 0 1 Y N N 35.022 25.300 25.999 0.599 -0.512 0.002 C4 4BL 4 4BL C5 C5 C 0 1 N N N 31.828 26.141 24.415 -3.037 -0.079 -0.001 C5 4BL 5 4BL C6 C6 C 0 1 Y N N 35.363 25.222 24.577 0.501 0.893 0.001 C6 4BL 6 4BL C7 C7 C 0 1 Y N N 35.990 25.041 26.958 1.856 -1.110 0.001 C7 4BL 7 4BL O8 O8 O 0 1 N N N 31.024 26.342 25.350 -3.612 -1.299 -0.004 O8 4BL 8 4BL C9 C9 C 0 1 Y N N 36.655 24.890 24.195 1.666 1.670 -0.001 C9 4BL 9 4BL O10 O10 O 0 1 N N N 31.487 26.238 23.216 -3.730 0.919 -0.000 O10 4BL 10 4BL C11 C11 C 0 1 Y N N 37.277 24.710 26.542 2.987 -0.324 -0.001 C11 4BL 11 4BL C12 C12 C 0 1 Y N N 37.601 24.637 25.186 2.888 1.061 -0.002 C12 4BL 12 4BL C13 C13 C 0 1 N N N 38.339 24.427 27.572 4.347 -0.975 -0.001 C13 4BL 13 4BL H3 H3 H 0 1 N N N 34.142 25.556 22.704 -1.304 2.204 0.001 H3 4BL 14 4BL H7 H7 H 0 1 N N N 35.750 25.095 28.010 1.944 -2.186 0.002 H7 4BL 15 4BL HO8 HO8 H 0 1 N N N 30.172 26.565 24.993 -4.579 -1.329 -0.007 HO8 4BL 16 4BL H9 H9 H 0 1 N N N 36.922 24.829 23.150 1.599 2.748 -0.003 H9 4BL 17 4BL H12 H12 H 0 1 N N N 38.609 24.378 24.898 3.785 1.662 -0.004 H12 4BL 18 4BL H13 H13 H 0 1 N N N 38.338 23.354 27.815 4.674 -1.133 -1.029 H13 4BL 19 4BL H13A H13A H 0 0 N N N 39.323 24.711 27.171 5.059 -0.328 0.511 H13A 4BL 20 4BL H13B H13B H 0 0 N N N 38.132 25.010 28.482 4.291 -1.934 0.514 H13B 4BL 21 4BL HN2 HN2 H 0 1 N N N 33.176 25.771 26.833 -0.919 -1.954 0.005 HN2 4BL 22 # 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 4BL C3 C1 DOUB Y N 1 4BL C5 C1 SING N N 2 4BL C1 N2 SING Y N 3 4BL C4 N2 SING Y N 4 4BL C3 C6 SING Y N 5 4BL C3 H3 SING N N 6 4BL C6 C4 SING Y N 7 4BL C4 C7 DOUB Y N 8 4BL O10 C5 DOUB N N 9 4BL C5 O8 SING N N 10 4BL C9 C6 DOUB Y N 11 4BL C11 C7 SING Y N 12 4BL C7 H7 SING N N 13 4BL O8 HO8 SING N N 14 4BL C9 C12 SING Y N 15 4BL C9 H9 SING N N 16 4BL C12 C11 DOUB Y N 17 4BL C11 C13 SING N N 18 4BL C12 H12 SING N N 19 4BL C13 H13 SING N N 20 4BL C13 H13A SING N N 21 4BL C13 H13B SING N N 22 4BL N2 HN2 SING N N 23 # 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 4BL SMILES ACDLabs 11.02 "O=C(O)c2cc1ccc(cc1n2)C" 4BL SMILES_CANONICAL CACTVS 3.352 "Cc1ccc2cc([nH]c2c1)C(O)=O" 4BL SMILES CACTVS 3.352 "Cc1ccc2cc([nH]c2c1)C(O)=O" 4BL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc2cc([nH]c2c1)C(=O)O" 4BL SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc2cc([nH]c2c1)C(=O)O" 4BL InChI InChI 1.03 "InChI=1S/C10H9NO2/c1-6-2-3-7-5-9(10(12)13)11-8(7)4-6/h2-5,11H,1H3,(H,12,13)" 4BL InChIKey InChI 1.03 ZKGSVVHFMZASJS-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 4BL "SYSTEMATIC NAME" ACDLabs 11.02 "6-methyl-1H-indole-2-carboxylic acid" 4BL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-methyl-1H-indole-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 4BL "Create component" 2009-10-21 PDBJ 4BL "Modify aromatic_flag" 2011-06-04 RCSB 4BL "Modify descriptor" 2011-06-04 RCSB #