data_CPZ # _chem_comp.id CPZ _chem_comp.name "4-(4-CHLOROPHENYL)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 2004-04-01 _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 178.618 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CPZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SUO _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 CPZ C11 C11 C 0 1 Y N N -17.741 89.481 5.350 0.807 -0.463 0.561 C11 CPZ 1 CPZ C10 C10 C 0 1 Y N N -16.650 88.861 4.744 0.764 -0.484 1.955 C10 CPZ 2 CPZ C9 C9 C 0 1 Y N N -16.579 88.745 3.358 1.800 -1.079 2.676 C9 CPZ 3 CPZ C8 C8 C 0 1 Y N N -17.619 89.244 2.576 2.878 -1.652 2.002 C8 CPZ 4 CPZ C7 C7 C 0 1 Y N N -18.707 89.865 3.189 2.921 -1.631 0.608 C7 CPZ 5 CPZ C6 C6 C 0 1 Y N N -18.780 89.993 4.574 1.885 -1.036 -0.112 C6 CPZ 6 CPZ C4 C4 C 0 1 Y N N -19.878 90.626 5.156 1.928 -1.014 -1.554 C4 CPZ 7 CPZ C2 C2 C 0 1 Y N N -20.340 90.470 6.394 1.425 -0.120 -2.466 C2 CPZ 8 CPZ N1 N1 N 0 1 Y N N -21.429 91.220 6.560 1.711 -0.512 -3.750 N1 CPZ 9 CPZ C5 C5 C 0 1 Y N N -21.637 91.849 5.406 2.383 -1.634 -3.616 C5 CPZ 10 CPZ N3 N3 N 0 1 Y N N -20.689 91.488 4.548 2.539 -1.978 -2.302 N3 CPZ 11 CPZ CL CL CL 0 0 N N N ? ? ? 1.748 -1.103 4.396 CL CPZ 12 CPZ H11 H11 H 0 1 N N N -17.782 89.567 6.449 -0.009 0.004 0.014 H11 CPZ 13 CPZ H10 H10 H 0 1 N N N -15.834 88.458 5.368 -0.082 -0.032 2.468 H10 CPZ 14 CPZ H8 H8 H 0 1 N N N -17.581 89.148 1.478 3.693 -2.118 2.551 H8 CPZ 15 CPZ H7 H7 H 0 1 N N N -19.526 90.263 2.566 3.768 -2.082 0.097 H7 CPZ 16 CPZ H2 H2 H 0 1 N N N -19.890 89.820 7.163 0.870 0.786 -2.271 H2 CPZ 17 CPZ H5 H5 H 0 1 N N N -22.459 92.553 5.195 2.780 -2.238 -4.419 H5 CPZ 18 CPZ HN3 HN3 H 0 1 N N N -20.599 91.817 3.587 3.019 -2.798 -1.956 HN3 CPZ 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 CPZ C11 C10 DOUB Y N 1 CPZ C11 C6 SING Y N 2 CPZ C11 H11 SING N N 3 CPZ C10 C9 SING Y N 4 CPZ C10 H10 SING N N 5 CPZ C9 C8 DOUB Y N 6 CPZ C9 CL SING N N 7 CPZ C8 C7 SING Y N 8 CPZ C8 H8 SING N N 9 CPZ C7 C6 DOUB Y N 10 CPZ C7 H7 SING N N 11 CPZ C6 C4 SING Y N 12 CPZ C4 C2 DOUB Y N 13 CPZ C4 N3 SING Y N 14 CPZ C2 N1 SING Y N 15 CPZ C2 H2 SING N N 16 CPZ N1 C5 DOUB Y N 17 CPZ C5 N3 SING Y N 18 CPZ C5 H5 SING N N 19 CPZ N3 HN3 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 CPZ SMILES ACDLabs 10.04 "Clc2ccc(c1cncn1)cc2" CPZ SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(cc1)c2[nH]cnc2" CPZ SMILES CACTVS 3.341 "Clc1ccc(cc1)c2[nH]cnc2" CPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cnc[nH]2)Cl" CPZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2cnc[nH]2)Cl" CPZ InChI InChI 1.03 "InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)" CPZ InChIKey InChI 1.03 DVKIFCXVRCGAEE-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 CPZ "SYSTEMATIC NAME" ACDLabs 10.04 "5-(4-chlorophenyl)-1H-imidazole" CPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(4-chlorophenyl)-3H-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 CPZ "Create component" 2004-04-01 RCSB CPZ "Modify aromatic_flag" 2011-06-04 RCSB CPZ "Modify descriptor" 2011-06-04 RCSB #