data_FVJ # _chem_comp.id FVJ _chem_comp.name "6-chloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 Cl F N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-20 _chem_comp.pdbx_modified_date 2018-09-14 _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 466.981 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FVJ _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 6D59 _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 FVJ N1 N1 N 0 1 Y N N 36.529 29.392 23.389 1.081 1.227 -0.048 N1 FVJ 1 FVJ N3 N2 N 0 1 Y N N 39.607 30.797 26.599 5.058 0.862 2.399 N3 FVJ 2 FVJ C4 C1 C 0 1 N N N 33.073 28.994 22.109 -1.776 -0.111 -1.791 C4 FVJ 3 FVJ C5 C2 C 0 1 Y N N 35.647 28.944 22.477 -0.122 1.344 -0.554 C5 FVJ 4 FVJ C6 C3 C 0 1 Y N N 35.729 29.857 24.458 1.544 -0.031 -0.259 C6 FVJ 5 FVJ C7 C4 C 0 1 Y N N 36.116 30.464 25.652 2.746 -0.686 0.067 C7 FVJ 6 FVJ C8 C5 C 0 1 Y N N 35.110 30.788 26.557 2.924 -2.014 -0.298 C8 FVJ 7 FVJ C10 C6 C 0 1 Y N N 33.333 29.956 25.068 0.741 -2.059 -1.301 C10 FVJ 8 FVJ C13 C7 C 0 1 Y N N 38.291 31.768 25.165 4.867 0.777 0.211 C13 FVJ 9 FVJ C15 C8 C 0 1 Y N N 38.376 30.197 26.799 3.965 0.112 2.148 C15 FVJ 10 FVJ C17 C9 C 0 1 N N N 37.291 28.554 20.772 -0.400 3.420 0.508 C17 FVJ 11 FVJ C20 C10 C 0 1 N N N 35.541 26.898 21.099 -0.928 3.138 -1.838 C20 FVJ 12 FVJ C21 C11 C 0 1 Y N N 31.947 30.265 20.230 -3.571 0.316 -0.101 C21 FVJ 13 FVJ C22 C12 C 0 1 Y N N 31.716 31.429 19.493 -4.498 -0.125 0.825 C22 FVJ 14 FVJ C24 C13 C 0 1 Y N N 32.440 32.595 19.809 -4.636 -1.481 1.072 C24 FVJ 15 FVJ N N3 N 0 1 Y N N 34.303 29.111 22.886 -0.502 0.162 -1.122 N FVJ 16 FVJ C C14 C 0 1 N N N 34.091 33.917 21.144 -3.994 -3.867 0.661 C FVJ 17 FVJ C1 C15 C 0 1 Y N N 33.376 32.630 20.833 -3.845 -2.392 0.393 C1 FVJ 18 FVJ C11 C16 C 0 1 Y N N 34.361 29.648 24.176 0.543 -0.732 -0.947 C11 FVJ 19 FVJ C12 C17 C 0 1 Y N N 37.505 30.794 25.880 3.817 0.039 0.794 C12 FVJ 20 FVJ C14 C18 C 0 1 N N N 37.828 32.696 24.118 5.098 0.972 -1.265 C14 FVJ 21 FVJ C16 C19 C 0 1 N N N 38.128 29.154 27.805 3.070 -0.529 3.178 C16 FVJ 22 FVJ C18 C20 C 0 1 N N N 37.356 28.186 19.277 -1.323 4.640 0.569 C18 FVJ 23 FVJ C19 C21 C 0 1 N N N 35.601 26.459 19.628 -1.851 4.358 -1.776 C19 FVJ 24 FVJ C2 C22 C 0 1 Y N N 33.604 31.455 21.555 -2.919 -1.947 -0.532 C2 FVJ 25 FVJ C23 C23 C 0 1 N N N 30.706 31.467 18.395 -5.358 0.867 1.564 C23 FVJ 26 FVJ C3 C24 C 0 1 Y N N 32.881 30.269 21.260 -2.782 -0.594 -0.779 C3 FVJ 27 FVJ C9 C25 C 0 1 Y N N 33.766 30.509 26.247 1.925 -2.692 -0.978 C9 FVJ 28 FVJ F F1 F 0 1 N N N 32.219 33.694 19.086 -5.541 -1.914 1.977 F FVJ 29 FVJ N2 N4 N 0 1 Y N N 39.582 31.748 25.615 5.600 1.269 1.174 N2 FVJ 30 FVJ N4 N5 N 0 1 N N N 35.900 28.335 21.212 -0.889 2.490 -0.519 N4 FVJ 31 FVJ N5 N6 N 0 1 N N N 36.919 26.783 19.030 -1.362 5.288 -0.749 N5 FVJ 32 FVJ CL CL1 CL 0 0 N N N 32.555 30.843 27.465 2.164 -4.352 -1.426 CL FVJ 33 FVJ H1 H1 H 0 1 N N N 40.428 30.561 27.119 5.406 1.084 3.277 H1 FVJ 34 FVJ H2 H2 H 0 1 N N N 32.218 28.875 22.791 -2.143 0.802 -2.261 H2 FVJ 35 FVJ H3 H3 H 0 1 N N N 33.139 28.118 21.447 -1.630 -0.878 -2.552 H3 FVJ 36 FVJ H4 H4 H 0 1 N N N 35.361 31.254 27.498 3.845 -2.520 -0.050 H4 FVJ 37 FVJ H5 H5 H 0 1 N N N 32.291 29.775 24.850 -0.031 -2.597 -1.832 H5 FVJ 38 FVJ H6 H6 H 0 1 N N N 37.975 27.913 21.348 0.611 3.741 0.255 H6 FVJ 39 FVJ H7 H7 H 0 1 N N N 37.570 29.609 20.914 -0.391 2.921 1.477 H7 FVJ 40 FVJ H8 H8 H 0 1 N N N 34.522 26.745 21.484 -1.305 2.433 -2.578 H8 FVJ 41 FVJ H9 H9 H 0 1 N N N 36.250 26.297 21.688 0.077 3.456 -2.116 H9 FVJ 42 FVJ H10 H10 H 0 1 N N N 31.400 29.362 20.000 -3.467 1.373 -0.297 H10 FVJ 43 FVJ H11 H11 H 0 1 N N N 33.515 34.487 21.888 -4.739 -4.286 -0.015 H11 FVJ 44 FVJ H12 H12 H 0 1 N N N 35.090 33.693 21.547 -3.037 -4.364 0.500 H12 FVJ 45 FVJ H13 H13 H 0 1 N N N 34.192 34.512 20.224 -4.313 -4.018 1.692 H13 FVJ 46 FVJ H14 H14 H 0 1 N N N 38.667 33.328 23.790 5.743 0.177 -1.640 H14 FVJ 47 FVJ H15 H15 H 0 1 N N N 37.446 32.121 23.262 4.143 0.942 -1.789 H15 FVJ 48 FVJ H16 H16 H 0 1 N N N 37.026 33.332 24.520 5.575 1.937 -1.434 H16 FVJ 49 FVJ H17 H17 H 0 1 N N N 38.306 28.164 27.359 2.270 0.161 3.444 H17 FVJ 50 FVJ H18 H18 H 0 1 N N N 38.807 29.299 28.658 2.641 -1.443 2.767 H18 FVJ 51 FVJ H19 H19 H 0 1 N N N 37.086 29.219 28.151 3.653 -0.770 4.067 H19 FVJ 52 FVJ H20 H20 H 0 1 N N N 38.392 28.302 18.927 -2.327 4.322 0.848 H20 FVJ 53 FVJ H21 H21 H 0 1 N N N 36.700 28.867 18.714 -0.946 5.344 1.310 H21 FVJ 54 FVJ H22 H22 H 0 1 N N N 34.813 26.980 19.065 -1.859 4.857 -2.745 H22 FVJ 55 FVJ H23 H23 H 0 1 N N N 35.437 25.373 19.570 -2.862 4.036 -1.525 H23 FVJ 56 FVJ H24 H24 H 0 1 N N N 34.339 31.449 22.347 -2.302 -2.658 -1.062 H24 FVJ 57 FVJ H25 H25 H 0 1 N N N 31.188 31.199 17.443 -4.855 1.170 2.483 H25 FVJ 58 FVJ H26 H26 H 0 1 N N N 29.901 30.750 18.613 -5.524 1.742 0.936 H26 FVJ 59 FVJ H27 H27 H 0 1 N N N 30.284 32.480 18.320 -6.315 0.408 1.808 H27 FVJ 60 FVJ H28 H28 H 0 1 N N N 36.862 26.639 18.042 -1.923 6.126 -0.724 H28 FVJ 61 # 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 FVJ C23 C22 SING N N 1 FVJ N5 C18 SING N N 2 FVJ N5 C19 SING N N 3 FVJ F C24 SING N N 4 FVJ C18 C17 SING N N 5 FVJ C22 C24 DOUB Y N 6 FVJ C22 C21 SING Y N 7 FVJ C19 C20 SING N N 8 FVJ C24 C1 SING Y N 9 FVJ C21 C3 DOUB Y N 10 FVJ C17 N4 SING N N 11 FVJ C1 C SING N N 12 FVJ C1 C2 DOUB Y N 13 FVJ C20 N4 SING N N 14 FVJ N4 C5 SING N N 15 FVJ C3 C2 SING Y N 16 FVJ C3 C4 SING N N 17 FVJ C4 N SING N N 18 FVJ C5 N SING Y N 19 FVJ C5 N1 DOUB Y N 20 FVJ N C11 SING Y N 21 FVJ N1 C6 SING Y N 22 FVJ C14 C13 SING N N 23 FVJ C11 C6 DOUB Y N 24 FVJ C11 C10 SING Y N 25 FVJ C6 C7 SING Y N 26 FVJ C10 C9 DOUB Y N 27 FVJ C13 N2 DOUB Y N 28 FVJ C13 C12 SING Y N 29 FVJ N2 N3 SING Y N 30 FVJ C7 C12 SING N N 31 FVJ C7 C8 DOUB Y N 32 FVJ C12 C15 DOUB Y N 33 FVJ C9 C8 SING Y N 34 FVJ C9 CL SING N N 35 FVJ N3 C15 SING Y N 36 FVJ C15 C16 SING N N 37 FVJ N3 H1 SING N N 38 FVJ C4 H2 SING N N 39 FVJ C4 H3 SING N N 40 FVJ C8 H4 SING N N 41 FVJ C10 H5 SING N N 42 FVJ C17 H6 SING N N 43 FVJ C17 H7 SING N N 44 FVJ C20 H8 SING N N 45 FVJ C20 H9 SING N N 46 FVJ C21 H10 SING N N 47 FVJ C H11 SING N N 48 FVJ C H12 SING N N 49 FVJ C H13 SING N N 50 FVJ C14 H14 SING N N 51 FVJ C14 H15 SING N N 52 FVJ C14 H16 SING N N 53 FVJ C16 H17 SING N N 54 FVJ C16 H18 SING N N 55 FVJ C16 H19 SING N N 56 FVJ C18 H20 SING N N 57 FVJ C18 H21 SING N N 58 FVJ C19 H22 SING N N 59 FVJ C19 H23 SING N N 60 FVJ C2 H24 SING N N 61 FVJ C23 H25 SING N N 62 FVJ C23 H26 SING N N 63 FVJ C23 H27 SING N N 64 FVJ N5 H28 SING N N 65 # 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 FVJ SMILES ACDLabs 12.01 "n4c2c(c1c(nnc1C)C)cc(cc2n(Cc3cc(c(c(C)c3)F)C)c4N5CCNCC5)Cl" FVJ InChI InChI 1.03 "InChI=1S/C25H28ClFN6/c1-14-9-18(10-15(2)23(14)27)13-33-21-12-19(26)11-20(22-16(3)30-31-17(22)4)24(21)29-25(33)32-7-5-28-6-8-32/h9-12,28H,5-8,13H2,1-4H3,(H,30,31)" FVJ InChIKey InChI 1.03 SVULJAPKAMXBBJ-UHFFFAOYSA-N FVJ SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CCNCC5" FVJ SMILES CACTVS 3.385 "Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CCNCC5" FVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)c5c([nH]nc5C)C)Cl" FVJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)c5c([nH]nc5C)C)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 FVJ "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole" FVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-chloranyl-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]-2-piperazin-1-yl-benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FVJ "Create component" 2018-04-20 RCSB FVJ "Initial release" 2018-09-19 RCSB #