data_HQJ
# 
_chem_comp.id                                    HQJ 
_chem_comp.name                                  "4-(3-chlorophenyl)-1H-imidazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-17 
_chem_comp.pdbx_modified_date                    2018-11-09 
_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                        178.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HQJ 
_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        6E42 
_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 
HQJ CAB C1  C  0 1 Y N N -0.542 32.127 -101.012 -2.022 0.057  -0.003 CAB HQJ 1  
HQJ CAC C2  C  0 1 Y N N 0.062  31.270 -101.926 -0.710 0.489  -0.002 CAC HQJ 2  
HQJ CAD C3  C  0 1 Y N N 0.087  29.888 -101.725 0.327  -0.442 0.000  CAD HQJ 3  
HQJ CAE C4  C  0 1 Y N N -0.503 29.355 -100.586 0.033  -1.805 0.001  CAE HQJ 4  
HQJ CAF C5  C  0 1 Y N N -1.112 30.210 -99.668  -1.281 -2.225 -0.001 CAF HQJ 5  
HQJ CAG C6  C  0 1 Y N N -1.127 31.592 -99.876  -2.307 -1.297 -0.002 CAG HQJ 6  
HQJ CAH C7  C  0 1 Y N N 0.692  29.097 -102.621 1.738  0.015  0.001  CAH HQJ 7  
HQJ CAI C8  C  0 1 Y N N 0.914  27.791 -102.484 2.839  -0.781 0.003  CAI HQJ 8  
HQJ CAK C9  C  0 1 Y N N 1.719  28.445 -104.394 3.463  1.319  0.001  CAK HQJ 9  
HQJ NAJ N1  N  0 1 Y N N 1.551  27.387 -103.596 3.924  0.049  0.002  NAJ HQJ 10 
HQJ NAL N2  N  0 1 Y N N 1.189  29.511 -103.785 2.159  1.296  -0.006 NAL HQJ 11 
HQJ CL  CL1 CL 0 0 N N N -0.557 33.837 -101.300 -3.316 1.215  0.002  CL  HQJ 12 
HQJ H1  H1  H  0 1 N N N 0.522  31.683 -102.812 -0.488 1.546  -0.002 H1  HQJ 13 
HQJ H2  H2  H  0 1 N N N -0.490 28.289 -100.413 0.833  -2.530 0.002  H2  HQJ 14 
HQJ H3  H3  H  0 1 N N N -1.578 29.799 -98.785  -1.509 -3.281 -0.000 H3  HQJ 15 
HQJ H4  H4  H  0 1 N N N -1.594 32.242 -99.151  -3.335 -1.631 -0.004 H4  HQJ 16 
HQJ H5  H5  H  0 1 N N N 0.636  27.175 -101.641 2.853  -1.861 0.004  H5  HQJ 17 
HQJ H6  H6  H  0 1 N N N 2.199  28.440 -105.362 4.075  2.209  -0.002 H6  HQJ 18 
HQJ H7  H7  H  0 1 N N N 1.849  26.453 -103.793 4.855  -0.223 0.007  H7  HQJ 19 
# 
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 
HQJ CAK NAL DOUB Y N 1  
HQJ CAK NAJ SING Y N 2  
HQJ NAL CAH SING Y N 3  
HQJ NAJ CAI SING Y N 4  
HQJ CAH CAI DOUB Y N 5  
HQJ CAH CAD SING N N 6  
HQJ CAC CAD DOUB Y N 7  
HQJ CAC CAB SING Y N 8  
HQJ CAD CAE SING Y N 9  
HQJ CL  CAB SING N N 10 
HQJ CAB CAG DOUB Y N 11 
HQJ CAE CAF DOUB Y N 12 
HQJ CAG CAF SING Y N 13 
HQJ CAC H1  SING N N 14 
HQJ CAE H2  SING N N 15 
HQJ CAF H3  SING N N 16 
HQJ CAG H4  SING N N 17 
HQJ CAI H5  SING N N 18 
HQJ CAK H6  SING N N 19 
HQJ NAJ H7  SING N N 20 
# 
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 
HQJ SMILES           ACDLabs              12.01 "c1(cccc(c1)c2cncn2)Cl"                                             
HQJ InChI            InChI                1.03  "InChI=1S/C9H7ClN2/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,(H,11,12)" 
HQJ InChIKey         InChI                1.03  YAJYVAFOVNSPBQ-UHFFFAOYSA-N                                         
HQJ SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(c1)c2c[nH]cn2"                                            
HQJ SMILES           CACTVS               3.385 "Clc1cccc(c1)c2c[nH]cn2"                                            
HQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)c2c[nH]cn2"                                          
HQJ SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)c2c[nH]cn2"                                          
# 
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 
HQJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-(3-chlorophenyl)-1H-imidazole"    
HQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-chlorophenyl)-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 
HQJ "Create component" 2018-07-17 RCSB 
HQJ "Initial release"  2018-11-14 RCSB 
# 
