data_Q8G # _chem_comp.id Q8G _chem_comp.name "1-cyclohexyl-1H-benzimidazole-5-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2020-04-10 _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 244.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8G _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 6UHY _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 Q8G C05 C1 C 0 1 Y N N -28.793 -72.295 33.148 -1.031 -1.209 -0.003 C05 Q8G 1 Q8G C06 C2 C 0 1 N N N -26.301 -72.471 30.384 -4.435 0.386 0.001 C06 Q8G 2 Q8G C18 C3 C 0 1 N N N -34.599 -74.133 32.255 5.222 0.518 0.002 C18 Q8G 3 Q8G C17 C4 C 0 1 N N N -33.233 -74.713 31.913 4.396 0.833 -1.247 C17 Q8G 4 Q8G C16 C5 C 0 1 N N N -34.474 -72.639 32.389 4.395 0.829 1.251 C16 Q8G 5 Q8G C15 C6 C 0 1 N N N -33.025 -72.162 32.412 3.127 -0.026 1.249 C15 Q8G 6 Q8G C11 C7 C 0 1 Y N N -28.695 -72.992 30.486 -2.137 1.345 -0.001 C11 Q8G 7 Q8G C02 C8 C 0 1 Y N N -30.344 -72.279 34.590 1.032 -1.890 -0.003 C02 Q8G 8 Q8G C04 C9 C 0 1 Y N N -29.905 -72.716 32.469 -0.211 -0.066 -0.001 C04 Q8G 9 Q8G N01 N1 N 0 1 Y N N -30.881 -72.695 33.430 1.087 -0.530 -0.002 N01 Q8G 10 Q8G N03 N2 N 0 1 Y N N -29.084 -72.020 34.442 -0.206 -2.289 -0.004 N03 Q8G 11 Q8G C07 C10 C 0 1 Y N N -27.550 -72.524 31.132 -2.969 0.218 0.002 C07 Q8G 12 Q8G C08 C11 C 0 1 Y N N -27.579 -72.179 32.472 -2.417 -1.060 0.002 C08 Q8G 13 Q8G C09 C12 C 0 1 Y N N -29.907 -73.101 31.144 -0.780 1.203 -0.001 C09 Q8G 14 Q8G C10 C13 C 0 1 N N N -32.235 -73.063 33.349 2.301 0.289 0.000 C10 Q8G 15 Q8G O12 O1 O 0 1 N N N -26.162 -72.829 29.316 -5.158 -0.591 0.004 O12 Q8G 16 Q8G O13 O2 O 0 1 N N N -25.277 -72.097 31.151 -4.972 1.621 -0.002 O13 Q8G 17 Q8G C14 C14 C 0 1 N N N -32.350 -74.548 33.094 3.128 -0.022 -1.249 C14 Q8G 18 Q8G H1 H1 H 0 1 N N N -35.313 -74.374 31.454 5.495 -0.537 0.000 H1 Q8G 19 Q8G H2 H2 H 0 1 N N N -34.955 -74.560 33.204 6.126 1.128 0.003 H2 Q8G 20 Q8G H3 H3 H 0 1 N N N -33.332 -75.781 31.669 4.123 1.888 -1.246 H3 Q8G 21 Q8G H4 H4 H 0 1 N N N -32.806 -74.178 31.052 4.985 0.612 -2.137 H4 Q8G 22 Q8G H5 H5 H 0 1 N N N -34.985 -72.167 31.537 4.984 0.605 2.141 H5 Q8G 23 Q8G H6 H6 H 0 1 N N N -34.960 -72.329 33.326 4.122 1.884 1.253 H6 Q8G 24 Q8G H7 H7 H 0 1 N N N -32.600 -72.217 31.399 3.400 -1.081 1.248 H7 Q8G 25 Q8G H8 H8 H 0 1 N N N -32.982 -71.123 32.772 2.538 0.195 2.139 H8 Q8G 26 Q8G H9 H9 H 0 1 N N N -28.633 -73.276 29.446 -2.572 2.333 -0.002 H9 Q8G 27 Q8G H10 H10 H 0 1 N N N -30.888 -72.175 35.517 1.892 -2.544 -0.003 H10 Q8G 28 Q8G H11 H11 H 0 1 N N N -26.690 -71.831 32.978 -3.057 -1.930 0.006 H11 Q8G 29 Q8G H12 H12 H 0 1 N N N -30.797 -73.464 30.652 -0.146 2.077 -0.003 H12 Q8G 30 Q8G H13 H13 H 0 1 N N N -32.668 -72.900 34.347 2.028 1.344 0.002 H13 Q8G 31 Q8G H14 H14 H 0 1 N N N -24.467 -72.183 30.662 -5.937 1.681 -0.002 H14 Q8G 32 Q8G H15 H15 H 0 1 N N N -32.790 -75.049 33.969 2.540 0.202 -2.139 H15 Q8G 33 Q8G H16 H16 H 0 1 N N N -31.357 -74.975 32.887 3.401 -1.077 -1.251 H16 Q8G 34 # # 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 Q8G O12 C06 DOUB N N 1 Q8G C06 C07 SING N N 2 Q8G C06 O13 SING N N 3 Q8G C11 C07 DOUB Y N 4 Q8G C11 C09 SING Y N 5 Q8G C07 C08 SING Y N 6 Q8G C09 C04 DOUB Y N 7 Q8G C17 C18 SING N N 8 Q8G C17 C14 SING N N 9 Q8G C18 C16 SING N N 10 Q8G C16 C15 SING N N 11 Q8G C15 C10 SING N N 12 Q8G C04 C05 SING Y N 13 Q8G C04 N01 SING Y N 14 Q8G C08 C05 DOUB Y N 15 Q8G C14 C10 SING N N 16 Q8G C05 N03 SING Y N 17 Q8G C10 N01 SING N N 18 Q8G N01 C02 SING Y N 19 Q8G N03 C02 DOUB Y N 20 Q8G C18 H1 SING N N 21 Q8G C18 H2 SING N N 22 Q8G C17 H3 SING N N 23 Q8G C17 H4 SING N N 24 Q8G C16 H5 SING N N 25 Q8G C16 H6 SING N N 26 Q8G C15 H7 SING N N 27 Q8G C15 H8 SING N N 28 Q8G C11 H9 SING N N 29 Q8G C02 H10 SING N N 30 Q8G C08 H11 SING N N 31 Q8G C09 H12 SING N N 32 Q8G C10 H13 SING N N 33 Q8G O13 H14 SING N N 34 Q8G C14 H15 SING N N 35 Q8G C14 H16 SING N N 36 # # 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 Q8G SMILES ACDLabs 12.01 "c12ncn(c1ccc(C(O)=O)c2)C3CCCCC3" Q8G InChI InChI 1.03 "InChI=1S/C14H16N2O2/c17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,17,18)" Q8G InChIKey InChI 1.03 VDTQDVBTYFQIPB-UHFFFAOYSA-N Q8G SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc2n(cnc2c1)C3CCCCC3" Q8G SMILES CACTVS 3.385 "OC(=O)c1ccc2n(cnc2c1)C3CCCCC3" Q8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)ncn2C3CCCCC3" Q8G SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)O)ncn2C3CCCCC3" # # 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 Q8G "SYSTEMATIC NAME" ACDLabs 12.01 "1-cyclohexyl-1H-benzimidazole-5-carboxylic acid" Q8G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-cyclohexylbenzimidazole-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 Q8G "Create component" 2019-10-02 RCSB Q8G "Initial release" 2020-04-15 RCSB ##