data_FVD # _chem_comp.id FVD _chem_comp.name "6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 Cl F N5" _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 453.983 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FVD _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 6D5G _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 FVD N1 N1 N 0 1 Y N N 34.178 28.684 22.826 0.483 -0.176 1.112 N1 FVD 1 FVD N3 N2 N 0 1 N N N 36.476 26.612 18.834 0.904 -5.369 0.947 N3 FVD 2 FVD C4 C1 C 0 1 Y N N 32.788 30.090 21.245 2.784 0.457 0.675 C4 FVD 3 FVD C5 C2 C 0 1 N N N 33.017 28.792 21.966 1.798 0.020 1.727 C5 FVD 4 FVD C6 C3 C 0 1 Y N N 35.393 28.088 22.586 -0.014 -1.347 0.617 C6 FVD 5 FVD C7 C4 C 0 1 N N N 36.632 26.459 21.248 0.065 -3.479 -0.364 C7 FVD 6 FVD C8 C5 C 0 1 N N N 36.404 25.706 19.965 0.883 -4.772 -0.396 C8 FVD 7 FVD C10 C6 C 0 1 N N N 35.490 28.422 20.147 0.677 -3.149 1.955 C10 FVD 8 FVD C13 C7 C 0 1 N N N 36.965 28.377 26.604 -3.874 0.224 -0.667 C13 FVD 9 FVD C15 C8 C 0 1 N N N 39.393 28.025 26.526 -4.898 -0.727 -2.714 C15 FVD 10 FVD C17 C9 C 0 1 N N N 36.943 28.028 28.049 -5.095 -0.083 0.154 C17 FVD 11 FVD C20 C10 C 0 1 Y N N 33.193 29.576 24.944 -0.570 2.145 1.227 C20 FVD 12 FVD C21 C11 C 0 1 Y N N 34.161 28.999 24.154 -0.492 0.792 0.929 C21 FVD 13 FVD C22 C12 C 0 1 Y N N 33.420 31.261 21.617 3.042 1.802 0.486 C22 FVD 14 FVD C24 C13 C 0 1 N N N 33.874 33.706 21.351 4.228 3.670 -0.683 C24 FVD 15 FVD C14 C14 C 0 1 N N N 38.071 28.299 25.905 -3.787 -0.068 -1.947 C14 FVD 16 FVD N5 N3 N 0 1 N N N 39.356 28.165 27.975 -5.859 -1.341 -1.789 N5 FVD 17 FVD C16 C15 C 0 1 N N N 38.233 27.466 28.599 -6.281 -0.365 -0.771 C16 FVD 18 FVD C12 C16 C 0 1 Y N N 35.687 28.813 26.001 -2.728 0.884 -0.012 C12 FVD 19 FVD C18 C17 C 0 1 Y N N 34.718 29.371 26.802 -2.783 2.240 0.297 C18 FVD 20 FVD C19 C18 C 0 1 Y N N 33.495 29.759 26.278 -1.709 2.861 0.911 C19 FVD 21 FVD CL1 CL1 CL 0 0 N N N 32.311 30.474 27.339 -1.794 4.553 1.289 CL1 FVD 22 FVD C11 C19 C 0 1 Y N N 35.392 28.615 24.654 -1.571 0.147 0.306 C11 FVD 23 FVD N4 N4 N 0 1 Y N N 36.148 28.065 23.641 -1.222 -1.155 0.147 N4 FVD 24 FVD N2 N5 N 0 1 N N N 35.773 27.642 21.354 0.656 -2.553 0.612 N2 FVD 25 FVD C9 C20 C 0 1 N N N 35.379 27.560 18.910 1.495 -4.442 1.923 C9 FVD 26 FVD C3 C21 C 0 1 Y N N 31.878 30.116 20.210 3.435 -0.488 -0.097 C3 FVD 27 FVD C2 C22 C 0 1 Y N N 31.609 31.273 19.517 4.345 -0.088 -1.058 C2 FVD 28 FVD C1 C23 C 0 1 N N N 30.630 31.271 18.384 5.058 -1.118 -1.895 C1 FVD 29 FVD C25 C24 C 0 1 Y N N 32.269 32.413 19.909 4.604 1.259 -1.248 C25 FVD 30 FVD F1 F1 F 0 1 N N N 32.014 33.539 19.241 5.493 1.650 -2.187 F1 FVD 31 FVD C23 C25 C 0 1 Y N N 33.160 32.452 20.961 3.947 2.204 -0.478 C23 FVD 32 FVD H1 H1 H 0 1 N N N 36.409 26.091 17.983 1.394 -6.251 0.943 H1 FVD 33 FVD H3 H3 H 0 1 N N N 32.130 28.604 22.589 1.727 0.786 2.499 H3 FVD 34 FVD H4 H4 H 0 1 N N N 33.102 28.005 21.202 2.133 -0.916 2.173 H4 FVD 35 FVD H5 H5 H 0 1 N N N 36.420 25.790 22.095 0.072 -3.020 -1.352 H5 FVD 36 FVD H6 H6 H 0 1 N N N 37.683 26.780 21.289 -0.962 -3.705 -0.075 H6 FVD 37 FVD H7 H7 H 0 1 N N N 35.410 25.236 19.991 1.902 -4.550 -0.711 H7 FVD 38 FVD H8 H8 H 0 1 N N N 37.175 24.929 19.858 0.429 -5.472 -1.097 H8 FVD 39 FVD H9 H9 H 0 1 N N N 36.303 29.148 19.998 1.131 -2.449 2.656 H9 FVD 40 FVD H10 H10 H 0 1 N N N 34.540 28.958 20.289 -0.342 -3.371 2.270 H10 FVD 41 FVD H11 H11 H 0 1 N N N 39.696 26.998 26.276 -5.409 0.019 -3.323 H11 FVD 42 FVD H12 H12 H 0 1 N N N 40.130 28.734 26.120 -4.479 -1.496 -3.362 H12 FVD 43 FVD H13 H13 H 0 1 N N N 36.701 28.940 28.615 -4.904 -0.957 0.776 H13 FVD 44 FVD H14 H14 H 0 1 N N N 36.153 27.279 28.205 -5.328 0.771 0.791 H14 FVD 45 FVD H15 H15 H 0 1 N N N 32.238 29.873 24.537 0.262 2.640 1.707 H15 FVD 46 FVD H16 H16 H 0 1 N N N 34.128 31.247 22.432 2.536 2.539 1.092 H16 FVD 47 FVD H17 H17 H 0 1 N N N 33.288 34.240 22.113 3.544 4.070 -1.432 H17 FVD 48 FVD H18 H18 H 0 1 N N N 34.863 33.452 21.760 4.089 4.202 0.258 H18 FVD 49 FVD H19 H19 H 0 1 N N N 33.997 34.348 20.466 5.255 3.799 -1.025 H19 FVD 50 FVD H20 H20 H 0 1 N N N 38.020 28.439 24.835 -2.875 0.177 -2.471 H20 FVD 51 FVD H21 H21 H 0 1 N N N 40.206 27.797 28.351 -6.654 -1.711 -2.288 H21 FVD 52 FVD H23 H23 H 0 1 N N N 38.294 26.391 28.372 -7.109 -0.775 -0.192 H23 FVD 53 FVD H24 H24 H 0 1 N N N 38.265 27.613 29.689 -6.595 0.559 -1.258 H24 FVD 54 FVD H25 H25 H 0 1 N N N 34.913 29.509 27.855 -3.667 2.811 0.055 H25 FVD 55 FVD H26 H26 H 0 1 N N N 35.399 28.205 18.019 1.488 -4.902 2.911 H26 FVD 56 FVD H27 H27 H 0 1 N N N 34.428 27.008 18.941 2.522 -4.216 1.634 H27 FVD 57 FVD H28 H28 H 0 1 N N N 31.364 29.206 19.937 3.233 -1.538 0.052 H28 FVD 58 FVD H29 H29 H 0 1 N N N 31.157 31.053 17.444 5.983 -1.413 -1.398 H29 FVD 59 FVD H30 H30 H 0 1 N N N 29.865 30.501 18.562 4.418 -1.992 -2.019 H30 FVD 60 FVD H31 H31 H 0 1 N N N 30.148 32.257 18.314 5.289 -0.696 -2.872 H31 FVD 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 FVD C1 C2 SING N N 1 FVD N3 C9 SING N N 2 FVD N3 C8 SING N N 3 FVD C9 C10 SING N N 4 FVD F1 C25 SING N N 5 FVD C2 C25 DOUB Y N 6 FVD C2 C3 SING Y N 7 FVD C25 C23 SING Y N 8 FVD C8 C7 SING N N 9 FVD C10 N2 SING N N 10 FVD C3 C4 DOUB Y N 11 FVD C23 C24 SING N N 12 FVD C23 C22 DOUB Y N 13 FVD C4 C22 SING Y N 14 FVD C4 C5 SING N N 15 FVD C7 N2 SING N N 16 FVD N2 C6 SING N N 17 FVD C5 N1 SING N N 18 FVD C6 N1 SING Y N 19 FVD C6 N4 DOUB Y N 20 FVD N1 C21 SING Y N 21 FVD N4 C11 SING Y N 22 FVD C21 C11 DOUB Y N 23 FVD C21 C20 SING Y N 24 FVD C11 C12 SING Y N 25 FVD C20 C19 DOUB Y N 26 FVD C14 C15 SING N N 27 FVD C14 C13 DOUB N N 28 FVD C12 C13 SING N N 29 FVD C12 C18 DOUB Y N 30 FVD C19 C18 SING Y N 31 FVD C19 CL1 SING N N 32 FVD C15 N5 SING N N 33 FVD C13 C17 SING N N 34 FVD N5 C16 SING N N 35 FVD C17 C16 SING N N 36 FVD N3 H1 SING N N 37 FVD C5 H3 SING N N 38 FVD C5 H4 SING N N 39 FVD C7 H5 SING N N 40 FVD C7 H6 SING N N 41 FVD C8 H7 SING N N 42 FVD C8 H8 SING N N 43 FVD C10 H9 SING N N 44 FVD C10 H10 SING N N 45 FVD C15 H11 SING N N 46 FVD C15 H12 SING N N 47 FVD C17 H13 SING N N 48 FVD C17 H14 SING N N 49 FVD C20 H15 SING N N 50 FVD C22 H16 SING N N 51 FVD C24 H17 SING N N 52 FVD C24 H18 SING N N 53 FVD C24 H19 SING N N 54 FVD C14 H20 SING N N 55 FVD N5 H21 SING N N 56 FVD C16 H23 SING N N 57 FVD C16 H24 SING N N 58 FVD C18 H25 SING N N 59 FVD C9 H26 SING N N 60 FVD C9 H27 SING N N 61 FVD C3 H28 SING N N 62 FVD C1 H29 SING N N 63 FVD C1 H30 SING N N 64 FVD C1 H31 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 FVD SMILES ACDLabs 12.01 "n3(c2cc(cc(C=1CCNCC=1)c2nc3N4CCNCC4)Cl)Cc5cc(C)c(c(c5)C)F" FVD InChI InChI 1.03 "InChI=1S/C25H29ClFN5/c1-16-11-18(12-17(2)23(16)27)15-32-22-14-20(26)13-21(19-3-5-28-6-4-19)24(22)30-25(32)31-9-7-29-8-10-31/h3,11-14,28-29H,4-10,15H2,1-2H3" FVD InChIKey InChI 1.03 AICGXPKTEXWHDK-UHFFFAOYSA-N FVD SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Cn2c3cc(Cl)cc(C4=CCNCC4)c3nc2N5CCNCC5)cc(C)c1F" FVD SMILES CACTVS 3.385 "Cc1cc(Cn2c3cc(Cl)cc(C4=CCNCC4)c3nc2N5CCNCC5)cc(C)c1F" FVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)C5=CCNCC5)Cl" FVD SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)C5=CCNCC5)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 FVD "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole" FVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-chloranyl-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-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 FVD "Create component" 2018-04-20 RCSB FVD "Initial release" 2018-09-19 RCSB #