data_549 # _chem_comp.id 549 _chem_comp.name "1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-23 _chem_comp.pdbx_modified_date 2015-11-13 _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 204.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 549 _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 5CI9 _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 549 C10 C1 C 0 1 N N N 22.642 40.293 73.383 -3.152 -0.840 0.000 C10 549 1 549 C13 C2 C 0 1 N N N 20.077 43.337 67.804 3.543 -0.093 -0.000 C13 549 2 549 C01 C3 C 0 1 Y N N 20.641 42.783 69.104 2.068 -0.109 -0.001 C01 549 3 549 C02 C4 C 0 1 Y N N 20.962 41.432 69.209 1.383 -1.332 -0.000 C02 549 4 549 C03 C5 C 0 1 Y N N 21.478 40.923 70.400 0.019 -1.361 0.000 C03 549 5 549 C04 C6 C 0 1 Y N N 21.683 41.775 71.513 -0.705 -0.174 -0.000 C04 549 6 549 C05 C7 C 0 1 Y N N 21.365 43.105 71.406 -0.034 1.063 -0.001 C05 549 7 549 C06 C8 C 0 1 Y N N 20.839 43.620 70.197 1.360 1.089 0.004 C06 549 8 549 N07 N1 N 0 1 Y N N 22.166 41.554 72.791 -2.050 0.125 -0.000 N07 549 9 549 C08 C9 C 0 1 Y N N 22.141 42.751 73.447 -2.166 1.481 -0.001 C08 549 10 549 N09 N2 N 0 1 Y N N 21.647 43.709 72.599 -0.988 2.031 -0.001 N09 549 11 549 C11 C10 C 0 1 N N N 21.638 39.150 73.210 -4.011 -0.633 1.250 C11 549 12 549 C12 C11 C 0 1 N N N 23.975 39.886 72.751 -4.011 -0.634 -1.249 C12 549 13 549 O14 O1 O 0 1 N N N 19.064 42.808 67.281 4.230 -1.252 0.000 O14 549 14 549 O15 O2 O 0 1 N N N 20.627 44.331 67.240 4.138 0.967 -0.001 O15 549 15 549 H20 H1 H 0 1 N N N 22.806 40.445 74.460 -2.749 -1.853 0.001 H20 549 16 549 H16 H2 H 0 1 N N N 20.811 40.776 68.365 1.939 -2.258 -0.000 H16 549 17 549 H17 H3 H 0 1 N N N 21.723 39.874 70.474 -0.500 -2.308 0.000 H17 549 18 549 H18 H4 H 0 1 N N N 20.590 44.668 70.123 1.886 2.032 0.008 H18 549 19 549 H19 H5 H 0 1 N N N 22.458 42.916 74.466 -3.101 2.021 -0.001 H19 549 20 549 H23 H6 H 0 1 N N N 20.676 39.434 73.662 -3.399 -0.780 2.139 H23 549 21 549 H21 H7 H 0 1 N N N 21.494 38.948 72.138 -4.414 0.380 1.249 H21 549 22 549 H22 H8 H 0 1 N N N 22.023 38.246 73.705 -4.831 -1.351 1.250 H22 549 23 549 H24 H9 H 0 1 N N N 24.322 38.943 73.200 -3.400 -0.781 -2.139 H24 549 24 549 H25 H10 H 0 1 N N N 23.840 39.748 71.668 -4.832 -1.352 -1.248 H25 549 25 549 H26 H11 H 0 1 N N N 24.721 40.674 72.931 -4.415 0.379 -1.249 H26 549 26 549 H1 H12 H 0 1 N N N 18.845 43.268 66.479 5.195 -1.190 0.001 H1 549 27 # 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 549 O15 C13 DOUB N N 1 549 O14 C13 SING N N 2 549 C13 C01 SING N N 3 549 C01 C02 DOUB Y N 4 549 C01 C06 SING Y N 5 549 C02 C03 SING Y N 6 549 C06 C05 DOUB Y N 7 549 C03 C04 DOUB Y N 8 549 C05 C04 SING Y N 9 549 C05 N09 SING Y N 10 549 C04 N07 SING Y N 11 549 N09 C08 DOUB Y N 12 549 C12 C10 SING N N 13 549 N07 C10 SING N N 14 549 N07 C08 SING Y N 15 549 C11 C10 SING N N 16 549 C10 H20 SING N N 17 549 C02 H16 SING N N 18 549 C03 H17 SING N N 19 549 C06 H18 SING N N 20 549 C08 H19 SING N N 21 549 C11 H23 SING N N 22 549 C11 H21 SING N N 23 549 C11 H22 SING N N 24 549 C12 H24 SING N N 25 549 C12 H25 SING N N 26 549 C12 H26 SING N N 27 549 O14 H1 SING N N 28 # 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 549 SMILES ACDLabs 12.01 "C(n2c1ccc(C(O)=O)cc1nc2)(C)C" 549 InChI InChI 1.03 "InChI=1S/C11H12N2O2/c1-7(2)13-6-12-9-5-8(11(14)15)3-4-10(9)13/h3-7H,1-2H3,(H,14,15)" 549 InChIKey InChI 1.03 SQIQIYYPWAELAC-UHFFFAOYSA-N 549 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cnc2cc(ccc12)C(O)=O" 549 SMILES CACTVS 3.385 "CC(C)n1cnc2cc(ccc12)C(O)=O" 549 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)n1cnc2c1ccc(c2)C(=O)O" 549 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)n1cnc2c1ccc(c2)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 549 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(propan-2-yl)-1H-benzimidazole-5-carboxylic acid" 549 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-propan-2-ylbenzimidazole-5-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 549 "Create component" 2015-07-23 PDBJ 549 "Initial release" 2015-11-18 RCSB #