data_4G2
# 
_chem_comp.id                                    4G2 
_chem_comp.name                                  "2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-08-25 
_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                        236.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4G2 
_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        2XP6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4G2 O14  O14  O  0 1 N N N -37.853 28.363 27.620 -4.687 0.844  -0.001 O14  4G2 1  
4G2 C12  C12  C  0 1 N N N -38.106 28.152 26.436 -3.532 1.220  -0.001 C12  4G2 2  
4G2 O13  O13  O  0 1 N N N -39.027 28.782 25.919 -3.252 2.539  0.005  O13  4G2 3  
4G2 C10  C10  C  0 1 Y N N -37.213 27.177 25.638 -2.437 0.235  -0.001 C10  4G2 4  
4G2 C9   C9   C  0 1 Y N N -37.405 26.684 24.347 -2.578 -1.124 -0.001 C9   4G2 5  
4G2 N8   N8   N  0 1 Y N N -36.363 25.902 24.097 -1.331 -1.651 -0.001 N8   4G2 6  
4G2 C7   C7   C  0 1 Y N N -35.523 25.925 25.147 -0.444 -0.611 -0.001 C7   4G2 7  
4G2 N11  N11  N  0 1 Y N N -36.025 26.720 26.102 -1.117 0.515  -0.007 N11  4G2 8  
4G2 C6   C6   C  0 1 Y N N -34.321 25.257 25.212 1.030  -0.734 -0.000 C6   4G2 9  
4G2 C1   C1   C  0 1 Y N N -33.676 25.190 26.418 1.829  0.409  -0.000 C1   4G2 10 
4G2 C2   C2   C  0 1 Y N N -32.426 24.520 26.471 3.204  0.287  -0.000 C2   4G2 11 
4G2 C3   C3   C  0 1 Y N N -31.852 23.935 25.321 3.790  -0.968 0.000  C3   4G2 12 
4G2 C4   C4   C  0 1 Y N N -32.500 24.056 24.085 3.003  -2.105 0.000  C4   4G2 13 
4G2 C5   C5   C  0 1 Y N N -33.741 24.726 24.051 1.627  -1.995 0.006  C5   4G2 14 
4G2 CL1  CL1  CL 0 0 N N N -31.594 24.412 27.989 4.201  1.709  -0.001 CL1  4G2 15 
4G2 C15  C15  C  0 1 N N N -38.578 26.925 23.370 -3.875 -1.890 -0.000 C15  4G2 16 
4G2 H13  H13  H  0 1 N N N -39.414 29.364 26.563 -4.003 3.147  0.009  H13  4G2 17 
4G2 H8   H8   H  0 1 N N N -36.224 25.377 23.258 -1.108 -2.595 -0.001 H8   4G2 18 
4G2 H151 H151 H  0 0 N N N -39.520 26.982 23.935 -4.188 -2.075 -1.028 H151 4G2 19 
4G2 H152 H152 H  0 0 N N N -38.417 27.869 22.829 -3.735 -2.842 0.513  H152 4G2 20 
4G2 H153 H153 H  0 0 N N N -38.632 26.095 22.650 -4.641 -1.309 0.514  H153 4G2 21 
4G2 H1   H1   H  0 1 N N N -34.106 25.634 27.303 1.373  1.388  -0.001 H1   4G2 22 
4G2 H5   H5   H  0 1 N N N -34.257 24.833 23.108 1.013  -2.884 0.010  H5   4G2 23 
4G2 H3   H3   H  0 1 N N N -30.918 23.397 25.394 4.866  -1.059 0.000  H3   4G2 24 
4G2 H4   H4   H  0 1 N N N -32.063 23.649 23.185 3.465  -3.081 0.001  H4   4G2 25 
# 
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 
4G2 O14 C12  DOUB N N 1  
4G2 C12 O13  SING N N 2  
4G2 C12 C10  SING N N 3  
4G2 C10 C9   DOUB Y N 4  
4G2 C10 N11  SING Y N 5  
4G2 C9  N8   SING Y N 6  
4G2 C9  C15  SING N N 7  
4G2 N8  C7   SING Y N 8  
4G2 C7  N11  DOUB Y N 9  
4G2 C7  C6   SING Y N 10 
4G2 C6  C1   SING Y N 11 
4G2 C6  C5   DOUB Y N 12 
4G2 C1  C2   DOUB Y N 13 
4G2 C2  C3   SING Y N 14 
4G2 C2  CL1  SING N N 15 
4G2 C3  C4   DOUB Y N 16 
4G2 C4  C5   SING Y N 17 
4G2 O13 H13  SING N N 18 
4G2 N8  H8   SING N N 19 
4G2 C15 H151 SING N N 20 
4G2 C15 H152 SING N N 21 
4G2 C15 H153 SING N N 22 
4G2 C1  H1   SING N N 23 
4G2 C5  H5   SING N N 24 
4G2 C3  H3   SING N N 25 
4G2 C4  H4   SING N N 26 
# 
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 
4G2 SMILES           ACDLabs              10.04 "Clc1cccc(c1)c2nc(c(n2)C)C(=O)O"                                                                
4G2 SMILES_CANONICAL CACTVS               3.352 "Cc1[nH]c(nc1C(O)=O)c2cccc(Cl)c2"                                                               
4G2 SMILES           CACTVS               3.352 "Cc1[nH]c(nc1C(O)=O)c2cccc(Cl)c2"                                                               
4G2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1c(nc([nH]1)c2cccc(c2)Cl)C(=O)O"                                                             
4G2 SMILES           "OpenEye OEToolkits" 1.6.1 "Cc1c(nc([nH]1)c2cccc(c2)Cl)C(=O)O"                                                             
4G2 InChI            InChI                1.03  "InChI=1S/C11H9ClN2O2/c1-6-9(11(15)16)14-10(13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,13,14)(H,15,16)" 
4G2 InChIKey         InChI                1.03  AZJGRTCDZBQXFC-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 
4G2 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid" 
4G2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-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 
4G2 "Create component"     2010-08-25 EBI  
4G2 "Modify aromatic_flag" 2011-06-04 RCSB 
4G2 "Modify descriptor"    2011-06-04 RCSB 
# 
