data_FV7
# 
_chem_comp.id                                    FV7 
_chem_comp.name                                  "6-chloro-4-(2-chlorophenyl)-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                               "C26 H25 Cl2 F N4" 
_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                        483.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FV7 
_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        6D5H 
_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 
FV7 N1  N1  N  0 1 Y N N 36.460 29.479 23.198 1.053  1.154  -0.381 N1  FV7 1  
FV7 N3  N2  N  0 1 N N N 36.848 26.774 18.963 -1.360 5.220  -1.151 N3  FV7 2  
FV7 C4  C1  C  0 1 N N N 32.986 29.048 22.110 -1.937 -0.218 -1.855 C4  FV7 3  
FV7 C5  C2  C  0 1 Y N N 35.538 28.986 22.339 -0.179 1.268  -0.814 C5  FV7 4  
FV7 C6  C3  C  0 1 Y N N 35.729 29.983 24.293 1.479  -0.123 -0.550 C6  FV7 5  
FV7 C7  C4  C  0 1 Y N N 36.172 30.637 25.457 2.688  -0.784 -0.265 C7  FV7 6  
FV7 C8  C5  C  0 1 Y N N 35.205 30.980 26.390 2.817  -2.135 -0.564 C8  FV7 7  
FV7 C10 C6  C  0 1 Y N N 33.387 30.101 25.006 0.573  -2.188 -1.420 C10 FV7 8  
FV7 C13 C7  C  0 1 Y N N 38.418 30.308 26.456 5.003  0.136  -0.361 C13 FV7 9  
FV7 C15 C8  C  0 1 Y N N 40.313 31.627 25.727 5.923  1.344  1.491  C15 FV7 10 
FV7 C17 C9  C  0 1 Y N N 38.154 32.002 24.808 3.695  0.476  1.637  C17 FV7 11 
FV7 C20 C10 C  0 1 N N N 37.301 28.163 19.141 -1.245 4.645  0.196  C20 FV7 12 
FV7 C21 C11 C  0 1 N N N 37.276 28.498 20.637 -0.350 3.405  0.144  C21 FV7 13 
FV7 C22 C12 C  0 1 Y N N 33.450 31.507 21.523 -3.617 0.352  -0.090 C22 FV7 14 
FV7 C24 C13 C  0 1 N N N 33.930 33.928 21.084 -5.294 1.043  1.635  C24 FV7 15 
FV7 F   F1  F  0 1 N N N 32.102 33.676 18.982 -5.478 -1.700 2.255  F   FV7 16 
FV7 C25 C14 C  0 1 Y N N 32.307 32.600 19.729 -4.625 -1.344 1.269  C25 FV7 17 
FV7 C1  C15 C  0 1 Y N N 31.612 31.409 19.428 -3.886 -2.311 0.609  C1  FV7 18 
FV7 C   C16 C  0 1 N N N 30.601 31.445 18.344 -4.032 -3.761 0.991  C   FV7 19 
FV7 C23 C17 C  0 1 Y N N 33.215 32.661 20.770 -4.490 -0.011 0.918  C23 FV7 20 
FV7 C3  C18 C  0 1 Y N N 32.781 30.305 21.242 -2.884 -0.615 -0.752 C3  FV7 21 
FV7 C2  C19 C  0 1 Y N N 31.869 30.261 20.182 -3.018 -1.946 -0.402 C2  FV7 22 
FV7 N   N3  N  0 1 Y N N 34.246 29.166 22.807 -0.616 0.064  -1.288 N   FV7 23 
FV7 C11 C20 C  0 1 Y N N 34.359 29.759 24.078 0.421  -0.840 -1.131 C11 FV7 24 
FV7 C9  C21 C  0 1 Y N N 33.854 30.686 26.147 1.765  -2.828 -1.138 C9  FV7 25 
FV7 CL  CL1 CL 0 0 N N N 32.667 31.026 27.387 1.943  -4.516 -1.504 CL  FV7 26 
FV7 C12 C22 C  0 1 Y N N 37.581 30.993 25.579 3.816  -0.044 0.348  C12 FV7 27 
FV7 CL1 CL2 CL 0 0 N N N 37.234 32.974 23.722 2.219  0.263  2.526  CL1 FV7 28 
FV7 C16 C23 C  0 1 Y N N 39.500 32.330 24.860 4.746  1.174  2.198  C16 FV7 29 
FV7 C14 C24 C  0 1 Y N N 39.768 30.628 26.522 6.050  0.826  0.214  C14 FV7 30 
FV7 N2  N4  N  0 1 N N N 35.912 28.358 21.136 -0.922 2.430  -0.794 N2  FV7 31 
FV7 C19 C25 C  0 1 N N N 35.511 26.501 19.540 -1.932 4.245  -2.090 C19 FV7 32 
FV7 C18 C26 C  0 1 N N N 35.525 26.923 21.031 -1.037 3.005  -2.142 C18 FV7 33 
FV7 H1  H1  H  0 1 N N N 36.815 26.577 17.983 -1.903 6.070  -1.137 H1  FV7 34 
FV7 H3  H3  H  0 1 N N N 32.166 28.964 22.839 -1.857 -1.033 -2.575 H3  FV7 35 
FV7 H4  H4  H  0 1 N N N 33.000 28.154 21.469 -2.316 0.673  -2.356 H4  FV7 36 
FV7 H5  H5  H  0 1 N N N 35.492 31.475 27.306 3.743  -2.647 -0.348 H5  FV7 37 
FV7 H6  H6  H  0 1 N N N 32.336 29.918 24.838 -0.242 -2.738 -1.867 H6  FV7 38 
FV7 H7  H7  H  0 1 N N N 38.017 29.527 27.085 5.104  -0.268 -1.358 H7  FV7 39 
FV7 H8  H8  H  0 1 N N N 41.367 31.853 25.786 6.745  1.883  1.937  H8  FV7 40 
FV7 H9  H9  H  0 1 N N N 38.325 28.271 18.754 -0.807 5.382  0.870  H9  FV7 41 
FV7 H10 H10 H  0 1 N N N 36.630 28.844 18.597 -2.234 4.364  0.558  H10 FV7 42 
FV7 H11 H11 H  0 1 N N N 37.939 27.808 21.180 0.648  3.690  -0.191 H11 FV7 43 
FV7 H12 H12 H  0 1 N N N 37.619 29.532 20.788 -0.286 2.960  1.137  H12 FV7 44 
FV7 H13 H13 H  0 1 N N N 34.160 31.541 22.336 -3.512 1.391  -0.365 H13 FV7 45 
FV7 H14 H14 H  0 1 N N N 33.344 34.510 21.811 -4.734 1.403  2.498  H14 FV7 46 
FV7 H15 H15 H  0 1 N N N 34.917 33.696 21.510 -5.490 1.874  0.957  H15 FV7 47 
FV7 H16 H16 H  0 1 N N N 34.058 34.515 20.162 -6.240 0.614  1.967  H16 FV7 48 
FV7 H17 H17 H  0 1 N N N 31.079 31.186 17.388 -4.821 -4.217 0.392  H17 FV7 49 
FV7 H18 H18 H  0 1 N N N 29.803 30.721 18.563 -3.091 -4.281 0.808  H18 FV7 50 
FV7 H19 H19 H  0 1 N N N 30.171 32.455 18.277 -4.288 -3.835 2.047  H19 FV7 51 
FV7 H20 H20 H  0 1 N N N 31.362 29.337 19.946 -2.441 -2.700 -0.917 H20 FV7 52 
FV7 H21 H21 H  0 1 N N N 39.903 33.116 24.238 4.654  1.577  3.196  H21 FV7 53 
FV7 H22 H22 H  0 1 N N N 40.407 30.089 27.206 6.972  0.961  -0.332 H22 FV7 54 
FV7 H23 H23 H  0 1 N N N 34.748 27.078 18.998 -2.929 3.959  -1.755 H23 FV7 55 
FV7 H24 H24 H  0 1 N N N 35.284 25.428 19.460 -1.995 4.690  -3.083 H24 FV7 56 
FV7 H25 H25 H  0 1 N N N 34.523 26.781 21.462 -0.047 3.285  -2.503 H25 FV7 57 
FV7 H26 H26 H  0 1 N N N 36.251 26.306 21.580 -1.475 2.268  -2.815 H26 FV7 58 
# 
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 
FV7 C   C1  SING N N 1  
FV7 N3  C20 SING N N 2  
FV7 N3  C19 SING N N 3  
FV7 F   C25 SING N N 4  
FV7 C20 C21 SING N N 5  
FV7 C1  C25 DOUB Y N 6  
FV7 C1  C2  SING Y N 7  
FV7 C19 C18 SING N N 8  
FV7 C25 C23 SING Y N 9  
FV7 C2  C3  DOUB Y N 10 
FV7 C21 N2  SING N N 11 
FV7 C23 C24 SING N N 12 
FV7 C23 C22 DOUB Y N 13 
FV7 C18 N2  SING N N 14 
FV7 N2  C5  SING N N 15 
FV7 C3  C22 SING Y N 16 
FV7 C3  C4  SING N N 17 
FV7 C4  N   SING N N 18 
FV7 C5  N   SING Y N 19 
FV7 C5  N1  DOUB Y N 20 
FV7 N   C11 SING Y N 21 
FV7 N1  C6  SING Y N 22 
FV7 CL1 C17 SING N N 23 
FV7 C11 C6  DOUB Y N 24 
FV7 C11 C10 SING Y N 25 
FV7 C6  C7  SING Y N 26 
FV7 C17 C16 DOUB Y N 27 
FV7 C17 C12 SING Y N 28 
FV7 C16 C15 SING Y N 29 
FV7 C10 C9  DOUB Y N 30 
FV7 C7  C12 SING N N 31 
FV7 C7  C8  DOUB Y N 32 
FV7 C12 C13 DOUB Y N 33 
FV7 C15 C14 DOUB Y N 34 
FV7 C9  C8  SING Y N 35 
FV7 C9  CL  SING N N 36 
FV7 C13 C14 SING Y N 37 
FV7 N3  H1  SING N N 38 
FV7 C4  H3  SING N N 39 
FV7 C4  H4  SING N N 40 
FV7 C8  H5  SING N N 41 
FV7 C10 H6  SING N N 42 
FV7 C13 H7  SING N N 43 
FV7 C15 H8  SING N N 44 
FV7 C20 H9  SING N N 45 
FV7 C20 H10 SING N N 46 
FV7 C21 H11 SING N N 47 
FV7 C21 H12 SING N N 48 
FV7 C22 H13 SING N N 49 
FV7 C24 H14 SING N N 50 
FV7 C24 H15 SING N N 51 
FV7 C24 H16 SING N N 52 
FV7 C   H17 SING N N 53 
FV7 C   H18 SING N N 54 
FV7 C   H19 SING N N 55 
FV7 C2  H20 SING N N 56 
FV7 C16 H21 SING N N 57 
FV7 C14 H22 SING N N 58 
FV7 C19 H23 SING N N 59 
FV7 C19 H24 SING N N 60 
FV7 C18 H25 SING N N 61 
FV7 C18 H26 SING N N 62 
# 
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 
FV7 SMILES           ACDLabs              12.01 "n4c2c(c1ccccc1Cl)cc(cc2n(Cc3cc(C)c(F)c(c3)C)c4N5CCNCC5)Cl"                                                                                                      
FV7 InChI            InChI                1.03  "InChI=1S/C26H25Cl2FN4/c1-16-11-18(12-17(2)24(16)29)15-33-23-14-19(27)13-21(20-5-3-4-6-22(20)28)25(23)31-26(33)32-9-7-30-8-10-32/h3-6,11-14,30H,7-10,15H2,1-2H3" 
FV7 InChIKey         InChI                1.03  YIYWIIQFTVKZTC-UHFFFAOYSA-N                                                                                                                                      
FV7 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(Cn2c3cc(Cl)cc(c4ccccc4Cl)c3nc2N5CCNCC5)cc(C)c1F"                                                                                                          
FV7 SMILES           CACTVS               3.385 "Cc1cc(Cn2c3cc(Cl)cc(c4ccccc4Cl)c3nc2N5CCNCC5)cc(C)c1F"                                                                                                          
FV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)c5ccccc5Cl)Cl"                                                                                                          
FV7 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)c5ccccc5Cl)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 
FV7 "SYSTEMATIC NAME" ACDLabs              12.01 "6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole"   
FV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-chloranyl-4-(2-chlorophenyl)-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 
FV7 "Create component" 2018-04-20 RCSB 
FV7 "Initial release"  2018-09-19 RCSB 
# 
