data_7VP # _chem_comp.id 7VP _chem_comp.name 4-methyl-2-phenyl-1H-imidazole _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-08 _chem_comp.pdbx_modified_date 2017-01-26 _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 158.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VP _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 5U5Z _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 7VP C01 C1 C 0 1 N N N 15.462 -72.038 101.615 4.008 -1.032 -0.002 C01 7VP 1 7VP C02 C2 C 0 1 Y N N 16.835 -71.584 102.036 2.720 -0.250 0.000 C02 7VP 2 7VP C03 C3 C 0 1 Y N N 17.307 -71.387 103.322 2.612 1.094 0.002 C03 7VP 3 7VP N04 N1 N 0 1 Y N N 18.569 -71.009 103.217 1.276 1.390 0.003 N04 7VP 4 7VP C05 C4 C 0 1 Y N N 18.897 -70.941 101.927 0.605 0.202 0.002 C05 7VP 5 7VP C06 C5 C 0 1 Y N N 20.130 -70.555 101.384 -0.865 0.038 0.002 C06 7VP 6 7VP C07 C6 C 0 1 Y N N 20.447 -70.887 100.067 -1.695 1.159 -0.003 C07 7VP 7 7VP C08 C7 C 0 1 Y N N 21.658 -70.509 99.499 -3.066 0.999 -0.004 C08 7VP 8 7VP C09 C8 C 0 1 Y N N 22.585 -69.795 100.257 -3.617 -0.269 0.000 C09 7VP 9 7VP C10 C9 C 0 1 Y N N 22.287 -69.465 101.576 -2.799 -1.385 0.005 C10 7VP 10 7VP C11 C10 C 0 1 Y N N 21.061 -69.842 102.141 -1.428 -1.239 0.000 C11 7VP 11 7VP N12 N2 N 0 1 Y N N 17.835 -71.310 101.215 1.488 -0.772 -0.006 N12 7VP 12 7VP H013 H1 H 0 0 N N N 15.418 -72.107 100.518 4.319 -1.222 1.026 H013 7VP 13 7VP H012 H2 H 0 0 N N N 15.252 -73.025 102.053 3.857 -1.980 -0.517 H012 7VP 14 7VP H011 H3 H 0 0 N N N 14.713 -71.314 101.967 4.780 -0.459 -0.515 H011 7VP 15 7VP H031 H4 H 0 0 N N N 16.750 -71.517 104.238 3.427 1.804 0.003 H031 7VP 16 7VP H041 H5 H 0 0 N N N 19.180 -70.807 103.983 0.881 2.275 0.005 H041 7VP 17 7VP H071 H6 H 0 0 N N N 19.738 -71.449 99.477 -1.266 2.150 -0.006 H071 7VP 18 7VP H081 H7 H 0 0 N N N 21.880 -70.767 98.474 -3.709 1.867 -0.007 H081 7VP 19 7VP H091 H8 H 0 0 N N N 23.529 -69.500 99.823 -4.690 -0.389 -0.000 H091 7VP 20 7VP H101 H9 H 0 0 N N N 23.004 -68.915 102.167 -3.236 -2.373 0.008 H101 7VP 21 7VP H111 H10 H 0 0 N N N 20.836 -69.580 103.164 -0.790 -2.111 -0.001 H111 7VP 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 7VP C08 C07 DOUB Y N 1 7VP C08 C09 SING Y N 2 7VP C07 C06 SING Y N 3 7VP C09 C10 DOUB Y N 4 7VP N12 C05 DOUB Y N 5 7VP N12 C02 SING Y N 6 7VP C06 C05 SING N N 7 7VP C06 C11 DOUB Y N 8 7VP C10 C11 SING Y N 9 7VP C01 C02 SING N N 10 7VP C05 N04 SING Y N 11 7VP C02 C03 DOUB Y N 12 7VP N04 C03 SING Y N 13 7VP C01 H013 SING N N 14 7VP C01 H012 SING N N 15 7VP C01 H011 SING N N 16 7VP C03 H031 SING N N 17 7VP N04 H041 SING N N 18 7VP C07 H071 SING N N 19 7VP C08 H081 SING N N 20 7VP C09 H091 SING N N 21 7VP C10 H101 SING N N 22 7VP C11 H111 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 7VP SMILES ACDLabs 12.01 "Cc2cnc(c1ccccc1)n2" 7VP InChI InChI 1.03 "InChI=1S/C10H10N2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)" 7VP InChIKey InChI 1.03 TYOXIFXYEIILLY-UHFFFAOYSA-N 7VP SMILES_CANONICAL CACTVS 3.385 "Cc1c[nH]c(n1)c2ccccc2" 7VP SMILES CACTVS 3.385 "Cc1c[nH]c(n1)c2ccccc2" 7VP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c[nH]c(n1)c2ccccc2" 7VP SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c[nH]c(n1)c2ccccc2" # 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 7VP "SYSTEMATIC NAME" ACDLabs 12.01 4-methyl-2-phenyl-1H-imidazole 7VP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-2-phenyl-1~{H}-imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7VP "Create component" 2016-12-08 RCSB 7VP "Initial release" 2017-02-01 RCSB #