data_JJ8 # _chem_comp.id JJ8 _chem_comp.name "1-[(3,4-dichlorophenyl)methyl]imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 Cl2 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-27 _chem_comp.pdbx_modified_date 2020-03-13 _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 227.090 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJ8 _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 6QU5 _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 JJ8 CL8 CL1 CL 0 0 N N N -27.150 -16.873 49.922 2.570 1.929 0.003 CL8 JJ8 1 JJ8 C3 C1 C 0 1 Y N N -26.181 -15.974 48.706 1.540 0.553 -0.243 C3 JJ8 2 JJ8 C2 C2 C 0 1 Y N N -25.978 -14.612 48.841 0.266 0.726 -0.754 C2 JJ8 3 JJ8 C4 C3 C 0 1 Y N N -25.630 -16.645 47.636 1.995 -0.717 0.066 C4 JJ8 4 JJ8 CL7 CL2 CL 0 0 N N N -25.901 -18.403 47.503 3.593 -0.935 0.708 CL7 JJ8 5 JJ8 C5 C4 C 0 1 Y N N -24.879 -15.976 46.684 1.175 -1.813 -0.136 C5 JJ8 6 JJ8 C6 C5 C 0 1 Y N N -24.679 -14.612 46.819 -0.098 -1.639 -0.646 C6 JJ8 7 JJ8 C1 C6 C 0 1 Y N N -25.227 -13.924 47.904 -0.554 -0.369 -0.950 C1 JJ8 8 JJ8 C9 C7 C 0 1 N N N -25.031 -12.439 48.079 -1.942 -0.181 -1.505 C9 JJ8 9 JJ8 N10 N1 N 0 1 Y N N -25.348 -11.815 46.808 -2.888 0.008 -0.403 N10 JJ8 10 JJ8 C14 C8 C 0 1 Y N N -26.544 -11.343 46.460 -3.248 1.201 0.164 C14 JJ8 11 JJ8 C13 C9 C 0 1 Y N N -26.430 -10.851 45.183 -4.135 0.918 1.137 C13 JJ8 12 JJ8 N12 N2 N 0 1 Y N N -25.156 -11.048 44.793 -4.313 -0.411 1.163 N12 JJ8 13 JJ8 C11 C10 C 0 1 Y N N -24.493 -11.637 45.798 -3.574 -0.962 0.240 C11 JJ8 14 JJ8 H1 H1 H 0 1 N N N -26.407 -14.084 49.680 -0.088 1.716 -1.000 H1 JJ8 15 JJ8 H2 H2 H 0 1 N N N -24.455 -16.511 45.847 1.531 -2.805 0.100 H2 JJ8 16 JJ8 H3 H3 H 0 1 N N N -24.097 -14.078 46.082 -0.738 -2.494 -0.804 H3 JJ8 17 JJ8 H4 H4 H 0 1 N N N -23.988 -12.226 48.354 -1.959 0.696 -2.152 H4 JJ8 18 JJ8 H5 H5 H 0 1 N N N -25.702 -12.060 48.864 -2.226 -1.062 -2.081 H5 JJ8 19 JJ8 H6 H6 H 0 1 N N N -27.436 -11.347 47.068 -2.888 2.180 -0.115 H6 JJ8 20 JJ8 H7 H7 H 0 1 N N N -27.215 -10.392 44.600 -4.619 1.636 1.782 H7 JJ8 21 JJ8 H8 H8 H 0 1 N N N -23.450 -11.918 45.792 -3.514 -2.020 0.029 H8 JJ8 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 JJ8 N12 C13 SING Y N 1 JJ8 N12 C11 DOUB Y N 2 JJ8 C13 C14 DOUB Y N 3 JJ8 C11 N10 SING Y N 4 JJ8 C14 N10 SING Y N 5 JJ8 C5 C6 DOUB Y N 6 JJ8 C5 C4 SING Y N 7 JJ8 N10 C9 SING N N 8 JJ8 C6 C1 SING Y N 9 JJ8 CL7 C4 SING N N 10 JJ8 C4 C3 DOUB Y N 11 JJ8 C1 C9 SING N N 12 JJ8 C1 C2 DOUB Y N 13 JJ8 C3 C2 SING Y N 14 JJ8 C3 CL8 SING N N 15 JJ8 C2 H1 SING N N 16 JJ8 C5 H2 SING N N 17 JJ8 C6 H3 SING N N 18 JJ8 C9 H4 SING N N 19 JJ8 C9 H5 SING N N 20 JJ8 C14 H6 SING N N 21 JJ8 C13 H7 SING N N 22 JJ8 C11 H8 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 JJ8 InChI InChI 1.03 "InChI=1S/C10H8Cl2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2" JJ8 InChIKey InChI 1.03 AYZFQKPOALRPNQ-UHFFFAOYSA-N JJ8 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(Cn2ccnc2)cc1Cl" JJ8 SMILES CACTVS 3.385 "Clc1ccc(Cn2ccnc2)cc1Cl" JJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cn2ccnc2)Cl)Cl" JJ8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cn2ccnc2)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id JJ8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[(3,4-dichlorophenyl)methyl]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 JJ8 "Create component" 2019-02-27 RCSB JJ8 "Initial release" 2020-03-18 RCSB ##