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 #