data_HLJ # _chem_comp.id HLJ _chem_comp.name "N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 Cl2 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-11 _chem_comp.pdbx_modified_date 2019-03-08 _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 498.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HLJ _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 6E23 _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 HLJ N1 N1 N 0 1 N N N 2.949 4.184 11.234 -1.202 -1.680 -0.307 N1 HLJ 1 HLJ N3 N2 N 0 1 N N N 2.202 2.629 4.841 5.554 -1.042 -0.399 N3 HLJ 2 HLJ C4 C1 C 0 1 Y N N 0.048 4.319 11.589 -4.422 -1.602 -0.737 C4 HLJ 3 HLJ C5 C2 C 0 1 Y N N -1.305 4.029 11.544 -5.619 -1.043 -0.329 C5 HLJ 4 HLJ C6 C3 C 0 1 Y N N -1.842 3.053 12.366 -5.931 -0.984 1.019 C6 HLJ 5 HLJ C7 C4 C 0 1 Y N N -1.027 2.363 13.241 -5.045 -1.485 1.956 C7 HLJ 6 HLJ C8 C5 C 0 1 Y N N 0.322 2.657 13.285 -3.849 -2.043 1.546 C8 HLJ 7 HLJ C10 C6 C 0 1 Y N N 4.250 4.817 8.795 0.783 0.364 -0.417 C10 HLJ 8 HLJ C13 C7 C 0 1 Y N N 6.733 6.623 7.136 0.347 3.380 -0.703 C13 HLJ 9 HLJ C15 C8 C 0 1 Y N N 6.537 8.866 6.772 0.782 5.324 0.458 C15 HLJ 10 HLJ C17 C9 C 0 1 Y N N 4.568 7.652 7.137 2.239 3.457 0.778 C17 HLJ 11 HLJ C20 C10 C 0 1 N N N 3.448 2.212 5.490 4.777 -0.675 -1.586 C20 HLJ 12 HLJ C21 C11 C 0 1 N N N 1.079 1.911 4.693 5.672 -2.299 0.132 C21 HLJ 13 HLJ C22 C12 C 0 1 N N N -1.119 2.222 3.461 6.878 -3.309 2.110 C22 HLJ 14 HLJ C24 C13 C 0 1 N N N 1.997 3.868 4.250 6.306 -0.177 0.386 C24 HLJ 15 HLJ C1 C14 C 0 1 N N N 3.152 3.192 10.371 0.053 -2.001 -0.679 C1 HLJ 16 HLJ C11 C15 C 0 1 Y N N 4.688 5.194 7.527 1.771 1.341 -0.474 C11 HLJ 17 HLJ C12 C16 C 0 1 Y N N 5.341 6.505 7.284 1.446 2.747 -0.129 C12 HLJ 18 HLJ C14 C17 C 0 1 N N N 7.657 5.449 7.271 -0.519 2.629 -1.682 C14 HLJ 19 HLJ C16 C18 C 0 1 Y N N 5.162 8.868 6.888 1.895 4.766 1.067 C16 HLJ 20 HLJ C18 C19 C 0 1 Y N N 4.406 4.338 6.459 3.068 0.997 -0.854 C18 HLJ 21 HLJ C19 C20 C 0 1 Y N N 3.762 3.117 6.652 3.374 -0.311 -1.175 C19 HLJ 22 HLJ C2 C21 C 0 1 N N N 2.346 3.943 12.539 -2.235 -2.717 -0.245 C2 HLJ 23 HLJ C23 C22 C 0 1 N N N 0.768 3.888 3.717 6.862 -0.875 1.367 C23 HLJ 24 HLJ C25 C23 C 0 1 Y N N 3.359 2.758 7.929 2.398 -1.287 -1.121 C25 HLJ 25 HLJ C3 C24 C 0 1 Y N N 0.873 3.630 12.464 -3.537 -2.102 0.201 C3 HLJ 26 HLJ C9 C25 C 0 1 Y N N 3.622 3.593 9.007 1.096 -0.955 -0.742 C9 HLJ 27 HLJ F1 F1 F 0 1 N N N 7.173 10.034 6.531 0.441 6.601 0.737 F1 HLJ 28 HLJ N2 N3 N 0 1 Y N N 7.304 7.815 6.900 0.053 4.627 -0.394 N2 HLJ 29 HLJ N4 N4 N 0 1 N N N 0.188 2.667 3.944 6.482 -2.205 1.232 N4 HLJ 30 HLJ N5 N5 N 0 1 N N N 0.863 0.688 5.130 5.112 -3.391 -0.328 N5 HLJ 31 HLJ O1 O1 O 0 1 N N N 2.922 2.016 10.645 0.328 -3.151 -0.962 O1 HLJ 32 HLJ CL1 CL1 CL 0 0 N N N -2.326 4.887 10.444 -6.730 -0.414 -1.506 CL1 HLJ 33 HLJ CL2 CL2 CL 0 0 N N N -3.534 2.694 12.311 -7.433 -0.282 1.533 CL2 HLJ 34 HLJ H1 H1 H 0 1 N N N 3.216 5.114 10.982 -1.420 -0.763 -0.077 H1 HLJ 35 HLJ H2 H2 H 0 1 N N N 0.460 5.081 10.944 -4.180 -1.652 -1.788 H2 HLJ 36 HLJ H3 H3 H 0 1 N N N -1.440 1.601 13.885 -5.288 -1.439 3.007 H3 HLJ 37 HLJ H4 H4 H 0 1 N N N 0.960 2.119 13.971 -3.157 -2.434 2.277 H4 HLJ 38 HLJ H5 H5 H 0 1 N N N 4.401 5.487 9.629 -0.221 0.625 -0.118 H5 HLJ 39 HLJ H6 H6 H 0 1 N N N 3.493 7.588 7.219 3.099 2.996 1.241 H6 HLJ 40 HLJ H7 H7 H 0 1 N N N 3.340 1.179 5.854 5.245 0.178 -2.076 H7 HLJ 41 HLJ H8 H8 H 0 1 N N N 4.270 2.260 4.761 4.747 -1.519 -2.275 H8 HLJ 42 HLJ H9 H9 H 0 1 N N N -1.308 1.195 3.806 7.527 -2.930 2.900 H9 HLJ 43 HLJ H10 H10 H 0 1 N N N -1.901 2.890 3.852 5.989 -3.757 2.553 H10 HLJ 44 HLJ H11 H11 H 0 1 N N N -1.131 2.247 2.361 7.414 -4.060 1.530 H11 HLJ 45 HLJ H12 H12 H 0 1 N N N 2.709 4.680 4.224 6.420 0.885 0.225 H12 HLJ 46 HLJ H13 H13 H 0 1 N N N 8.697 5.784 7.147 -1.320 2.122 -1.144 H13 HLJ 47 HLJ H14 H14 H 0 1 N N N 7.534 4.998 8.267 -0.950 3.330 -2.398 H14 HLJ 48 HLJ H15 H15 H 0 1 N N N 7.418 4.703 6.498 0.086 1.894 -2.212 H15 HLJ 49 HLJ H16 H16 H 0 1 N N N 4.584 9.775 6.789 2.485 5.344 1.763 H16 HLJ 50 HLJ H17 H17 H 0 1 N N N 4.694 4.630 5.460 3.836 1.756 -0.899 H17 HLJ 51 HLJ H18 H18 H 0 1 N N N 2.861 3.093 13.010 -2.363 -3.162 -1.231 H18 HLJ 52 HLJ H19 H19 H 0 1 N N N 2.481 4.842 13.158 -1.935 -3.487 0.466 H19 HLJ 53 HLJ H20 H20 H 0 1 N N N 0.314 4.720 3.199 7.503 -0.477 2.140 H20 HLJ 54 HLJ H21 H21 H 0 1 N N N 2.838 1.825 8.086 2.643 -2.308 -1.374 H21 HLJ 55 HLJ H22 H22 H 0 1 N N N 1.657 0.317 5.612 4.551 -3.352 -1.118 H22 HLJ 56 # # 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 HLJ C22 N4 SING N N 1 HLJ C23 N4 SING N N 2 HLJ C23 C24 DOUB N N 3 HLJ N4 C21 SING N N 4 HLJ C24 N3 SING N N 5 HLJ C21 N3 SING N N 6 HLJ C21 N5 DOUB N N 7 HLJ N3 C20 SING N N 8 HLJ C20 C19 SING N N 9 HLJ C18 C19 DOUB Y N 10 HLJ C18 C11 SING Y N 11 HLJ F1 C15 SING N N 12 HLJ C19 C25 SING Y N 13 HLJ C15 C16 DOUB Y N 14 HLJ C15 N2 SING Y N 15 HLJ C16 C17 SING Y N 16 HLJ N2 C13 DOUB Y N 17 HLJ C13 C14 SING N N 18 HLJ C13 C12 SING Y N 19 HLJ C17 C12 DOUB Y N 20 HLJ C12 C11 SING N N 21 HLJ C11 C10 DOUB Y N 22 HLJ C25 C9 DOUB Y N 23 HLJ C10 C9 SING Y N 24 HLJ C9 C1 SING N N 25 HLJ C1 O1 DOUB N N 26 HLJ C1 N1 SING N N 27 HLJ CL1 C5 SING N N 28 HLJ N1 C2 SING N N 29 HLJ C5 C4 DOUB Y N 30 HLJ C5 C6 SING Y N 31 HLJ C4 C3 SING Y N 32 HLJ CL2 C6 SING N N 33 HLJ C6 C7 DOUB Y N 34 HLJ C3 C2 SING N N 35 HLJ C3 C8 DOUB Y N 36 HLJ C7 C8 SING Y N 37 HLJ N1 H1 SING N N 38 HLJ C4 H2 SING N N 39 HLJ C7 H3 SING N N 40 HLJ C8 H4 SING N N 41 HLJ C10 H5 SING N N 42 HLJ C17 H6 SING N N 43 HLJ C20 H7 SING N N 44 HLJ C20 H8 SING N N 45 HLJ C22 H9 SING N N 46 HLJ C22 H10 SING N N 47 HLJ C22 H11 SING N N 48 HLJ C24 H12 SING N N 49 HLJ C14 H13 SING N N 50 HLJ C14 H14 SING N N 51 HLJ C14 H15 SING N N 52 HLJ C16 H16 SING N N 53 HLJ C18 H17 SING N N 54 HLJ C2 H18 SING N N 55 HLJ C2 H19 SING N N 56 HLJ C23 H20 SING N N 57 HLJ C25 H21 SING N N 58 HLJ N5 H22 SING N N 59 # # 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 HLJ SMILES ACDLabs 12.01 "N(Cc1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3\C(=N)N(C)C=C3)c4" HLJ InChI InChI 1.03 "InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+" HLJ InChIKey InChI 1.03 ZPVQIJIWGMKMQN-XLVZBRSZSA-N HLJ SMILES_CANONICAL CACTVS 3.385 "CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N" HLJ SMILES CACTVS 3.385 "CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N" HLJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)c4ccc(nc4C)F)C" HLJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc(n1)F)c2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)CN4C=CN(C4=N)C" # # 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 HLJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide" HLJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-~{N}-[(3,4-dichlorophenyl)methyl]-5-(6-fluoranyl-2-methyl-pyridin-3-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HLJ "Create component" 2018-07-11 RCSB HLJ "Modify name" 2018-07-13 RCSB HLJ "Initial release" 2019-03-13 RCSB ##