data_JFA # _chem_comp.id JFA _chem_comp.name "1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 Cl2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-07 _chem_comp.pdbx_modified_date 2019-09-13 _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 373.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JFA _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 6MES _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 JFA C1 C1 C 0 1 Y N N -38.520 13.597 7.222 -5.159 -0.956 0.949 C1 JFA 1 JFA C2 C2 C 0 1 Y N N -39.882 13.351 7.188 -3.909 -0.870 1.532 C2 JFA 2 JFA C3 C3 C 0 1 Y N N -40.809 14.389 7.110 -3.029 0.120 1.137 C3 JFA 3 JFA C4 C4 C 0 1 N N N -42.281 14.091 6.926 -1.666 0.214 1.773 C4 JFA 4 JFA C5 C5 C 0 1 N N N -43.020 13.784 8.189 -0.642 -0.412 0.861 C5 JFA 5 JFA C6 C6 C 0 1 N N N -42.508 13.407 9.432 0.117 0.232 -0.020 C6 JFA 6 JFA C7 C7 C 0 1 N N N -43.527 12.658 11.632 1.910 -0.423 -1.697 C7 JFA 7 JFA N1 N1 N 0 1 Y N N -44.636 14.140 13.308 4.229 -1.062 -0.872 N1 JFA 8 JFA N2 N2 N 0 1 Y N N -42.445 14.421 13.019 3.629 1.019 -0.613 N2 JFA 9 JFA N3 N3 N 0 1 N N N -44.386 13.729 8.274 -0.320 -1.759 0.797 N3 JFA 10 JFA C8 C8 C 0 1 Y N N -43.553 13.731 12.671 3.247 -0.141 -1.061 C8 JFA 11 JFA CL1 CL1 CL 0 0 N N N -41.402 17.031 7.087 -2.292 2.267 -0.338 CL1 JFA 12 JFA C16 C9 C 0 1 Y N N -40.307 15.686 7.103 -3.398 1.025 0.158 C16 JFA 13 JFA C17 C10 C 0 1 Y N N -38.953 15.959 7.133 -4.649 0.939 -0.426 C17 JFA 14 JFA C C11 C 0 1 Y N N -38.073 14.901 7.189 -5.528 -0.055 -0.034 C JFA 15 JFA CL CL2 CL 0 0 N N N -36.358 15.221 7.227 -7.098 -0.164 -0.767 CL JFA 16 JFA C15 C12 C 0 1 N N N -44.744 13.300 9.530 0.638 -1.916 -0.137 C15 JFA 17 JFA O O1 O 0 1 N N N -45.875 13.094 9.946 1.158 -2.969 -0.458 O JFA 18 JFA N N4 N 0 1 N N N -43.568 13.109 10.244 0.922 -0.704 -0.653 N JFA 19 JFA C14 C13 C 0 1 Y N N -42.830 15.374 13.950 4.887 0.923 -0.110 C14 JFA 20 JFA C9 C14 C 0 1 Y N N -44.202 15.198 14.118 5.287 -0.415 -0.264 C9 JFA 21 JFA C13 C15 C 0 1 Y N N -42.133 16.381 14.611 5.760 1.837 0.483 C13 JFA 22 JFA C12 C16 C 0 1 Y N N -42.848 17.229 15.445 6.995 1.428 0.900 C12 JFA 23 JFA C11 C17 C 0 1 Y N N -44.221 17.073 15.613 7.387 0.104 0.758 C11 JFA 24 JFA C10 C18 C 0 1 Y N N -44.911 16.060 14.957 6.542 -0.816 0.174 C10 JFA 25 JFA H1 H1 H 0 1 N N N -37.817 12.779 7.274 -5.846 -1.730 1.258 H1 JFA 26 JFA H2 H2 H 0 1 N N N -40.235 12.331 7.223 -3.620 -1.576 2.296 H2 JFA 27 JFA H3 H3 H 0 1 N N N -42.752 14.968 6.458 -1.413 1.261 1.939 H3 JFA 28 JFA H4 H4 H 0 1 N N N -42.374 13.224 6.256 -1.673 -0.314 2.727 H4 JFA 29 JFA H5 H5 H 0 1 N N N -41.464 13.359 9.703 0.108 1.295 -0.210 H5 JFA 30 JFA H6 H6 H 0 1 N N N -44.397 12.006 11.800 1.592 0.446 -2.275 H6 JFA 31 JFA H7 H7 H 0 1 N N N -42.602 12.078 11.770 1.997 -1.286 -2.358 H7 JFA 32 JFA H8 H8 H 0 1 N N N -45.563 13.774 13.229 4.192 -2.001 -1.115 H8 JFA 33 JFA H10 H10 H 0 1 N N N -45.022 13.964 7.539 -0.715 -2.465 1.332 H10 JFA 34 JFA H11 H11 H 0 1 N N N -38.593 16.977 7.113 -4.939 1.645 -1.190 H11 JFA 35 JFA H12 H12 H 0 1 N N N -41.068 16.499 14.479 5.460 2.867 0.612 H12 JFA 36 JFA H13 H13 H 0 1 N N N -42.333 18.020 15.970 7.668 2.138 1.358 H13 JFA 37 JFA H14 H14 H 0 1 N N N -44.758 17.749 16.262 8.367 -0.204 1.092 H14 JFA 38 JFA H15 H15 H 0 1 N N N -45.976 15.942 15.094 6.855 -1.843 0.059 H15 JFA 39 # # 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 JFA C4 C3 SING N N 1 JFA C4 C5 SING N N 2 JFA CL1 C16 SING N N 3 JFA C16 C3 DOUB Y N 4 JFA C16 C17 SING Y N 5 JFA C3 C2 SING Y N 6 JFA C17 C DOUB Y N 7 JFA C2 C1 DOUB Y N 8 JFA C C1 SING Y N 9 JFA C CL SING N N 10 JFA C5 N3 SING N N 11 JFA C5 C6 DOUB N N 12 JFA N3 C15 SING N N 13 JFA C6 N SING N N 14 JFA C15 O DOUB N N 15 JFA C15 N SING N N 16 JFA N C7 SING N N 17 JFA C7 C8 SING N N 18 JFA C8 N2 DOUB Y N 19 JFA C8 N1 SING Y N 20 JFA N2 C14 SING Y N 21 JFA N1 C9 SING Y N 22 JFA C14 C9 DOUB Y N 23 JFA C14 C13 SING Y N 24 JFA C9 C10 SING Y N 25 JFA C13 C12 DOUB Y N 26 JFA C10 C11 DOUB Y N 27 JFA C12 C11 SING Y N 28 JFA C1 H1 SING N N 29 JFA C2 H2 SING N N 30 JFA C4 H3 SING N N 31 JFA C4 H4 SING N N 32 JFA C6 H5 SING N N 33 JFA C7 H6 SING N N 34 JFA C7 H7 SING N N 35 JFA N1 H8 SING N N 36 JFA N3 H10 SING N N 37 JFA C17 H11 SING N N 38 JFA C13 H12 SING N N 39 JFA C12 H13 SING N N 40 JFA C11 H14 SING N N 41 JFA C10 H15 SING N N 42 # # 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 JFA SMILES ACDLabs 12.01 "c4cc(CC=1NC(=O)N(C=1)Cc2nc3c(n2)cccc3)c(Cl)cc4Cl" JFA InChI InChI 1.03 "InChI=1S/C18H14Cl2N4O/c19-12-6-5-11(14(20)8-12)7-13-9-24(18(25)21-13)10-17-22-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10H2,(H,21,25)(H,22,23)" JFA InChIKey InChI 1.03 ZHAMKWDXQMODPF-UHFFFAOYSA-N JFA SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CC2=CN(Cc3[nH]c4ccccc4n3)C(=O)N2)c(Cl)c1" JFA SMILES CACTVS 3.385 "Clc1ccc(CC2=CN(Cc3[nH]c4ccccc4n3)C(=O)N2)c(Cl)c1" JFA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)[nH]c(n2)CN3C=C(NC3=O)Cc4ccc(cc4Cl)Cl" JFA SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)[nH]c(n2)CN3C=C(NC3=O)Cc4ccc(cc4Cl)Cl" # # 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 JFA "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one" JFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(1~{H}-benzimidazol-2-ylmethyl)-5-[(2,4-dichlorophenyl)methyl]-1~{H}-imidazol-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JFA "Create component" 2018-09-07 RCSB JFA "Initial release" 2019-09-18 RCSB ##