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 
# 
