data_AQ8
# 
_chem_comp.id                                    AQ8 
_chem_comp.name                                  "~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-22 
_chem_comp.pdbx_modified_date                    2018-02-23 
_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                        419.946 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQ8 
_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        5OTH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
AQ8 CL  CL1 CL 0 0 N N N 6.536  139.909 353.194 4.648  1.875  1.271  CL  AQ8 1  
AQ8 C24 C1  C  0 1 Y N N 5.422  138.797 352.474 3.687  0.615  0.562  C24 AQ8 2  
AQ8 C8  C2  C  0 1 Y N N 4.653  139.192 351.380 4.266  -0.287 -0.330 C8  AQ8 3  
AQ8 C7  C3  C  0 1 Y N N 4.657  140.591 350.854 5.702  -0.170 -0.681 C7  AQ8 4  
AQ8 C6  C4  C  0 1 Y N N 3.838  141.519 351.503 6.081  0.140  -1.985 C6  AQ8 5  
AQ8 C5  C5  C  0 1 Y N N 3.915  142.867 351.193 7.419  0.248  -2.306 C5  AQ8 6  
AQ8 C4  C6  C  0 1 Y N N 4.800  143.307 350.233 8.384  0.049  -1.334 C4  AQ8 7  
AQ8 C3  C7  C  0 1 Y N N 5.604  142.400 349.564 8.014  -0.259 -0.037 C3  AQ8 8  
AQ8 C2  C8  C  0 1 Y N N 5.542  141.037 349.856 6.678  -0.363 0.295  C2  AQ8 9  
AQ8 C1  C9  C  0 1 N N N 6.468  140.091 349.126 6.277  -0.698 1.709  C1  AQ8 10 
AQ8 C   C10 C  0 1 N N N 5.917  139.365 347.936 6.048  -2.206 1.830  C   AQ8 11 
AQ8 C23 C11 C  0 1 Y N N 5.318  137.534 353.019 2.348  0.501  0.884  C23 AQ8 12 
AQ8 C11 C12 C  0 1 Y N N 4.435  136.606 352.481 1.582  -0.502 0.320  C11 AQ8 13 
AQ8 C10 C13 C  0 1 Y N N 3.679  136.977 351.375 2.150  -1.396 -0.570 C10 AQ8 14 
AQ8 C9  C14 C  0 1 Y N N 3.782  138.248 350.829 3.489  -1.299 -0.891 C9  AQ8 15 
AQ8 C12 C15 C  0 1 N N N 4.308  135.237 353.102 0.123  -0.623 0.676  C12 AQ8 16 
AQ8 N   N1  N  0 1 N N N 5.607  134.707 353.517 -0.677 0.178  -0.260 N   AQ8 17 
AQ8 C13 C16 C  0 1 N N N 5.529  133.373 354.104 -2.109 0.085  0.057  C13 AQ8 18 
AQ8 C14 C17 C  0 1 N N N 6.897  133.184 354.709 -2.907 0.931  -0.937 C14 AQ8 19 
AQ8 C15 C18 C  0 1 Y N N 7.050  131.883 355.414 -4.376 0.835  -0.612 C15 AQ8 20 
AQ8 N2  N2  N  0 1 Y N N 6.072  131.029 355.650 -5.194 1.897  -0.379 N2  AQ8 21 
AQ8 C22 C19 C  0 1 Y N N 6.683  129.958 356.297 -6.454 1.396  -0.119 C22 AQ8 22 
AQ8 C16 C20 C  0 1 Y N N 8.043  130.213 356.442 -6.341 -0.000 -0.209 C16 AQ8 23 
AQ8 N1  N3  N  0 1 Y N N 8.247  131.450 355.870 -5.048 -0.275 -0.518 N1  AQ8 24 
AQ8 C21 C21 C  0 1 Y N N 6.135  128.765 356.773 -7.680 1.975  0.183  C21 AQ8 25 
AQ8 C20 C22 C  0 1 Y N N 6.959  127.839 357.395 -8.784 1.177  0.394  C20 AQ8 26 
AQ8 C19 C23 C  0 1 Y N N 8.317  128.084 357.547 -8.682 -0.204 0.308  C19 AQ8 27 
AQ8 C17 C24 C  0 1 Y N N 8.868  129.271 357.070 -7.473 -0.799 0.008  C17 AQ8 28 
AQ8 O   O1  O  0 1 N N N 10.190 129.620 357.158 -7.380 -2.152 -0.076 O   AQ8 29 
AQ8 C18 C25 C  0 1 N N N 11.105 128.659 357.685 -8.575 -2.900 0.158  C18 AQ8 30 
AQ8 H1  H1  H  0 1 N N N 3.138  141.182 352.253 5.329  0.294  -2.745 H1  AQ8 31 
AQ8 H2  H2  H  0 1 N N N 3.280  143.575 351.705 7.714  0.488  -3.316 H2  AQ8 32 
AQ8 H3  H3  H  0 1 N N N 4.867  144.360 350.002 9.430  0.134  -1.589 H3  AQ8 33 
AQ8 H4  H4  H  0 1 N N N 6.288  142.752 348.806 8.771  -0.409 0.718  H4  AQ8 34 
AQ8 H5  H5  H  0 1 N N N 6.802  139.333 349.849 7.068  -0.394 2.393  H5  AQ8 35 
AQ8 H6  H6  H  0 1 N N N 7.334  140.676 348.783 5.357  -0.170 1.960  H6  AQ8 36 
AQ8 H7  H7  H  0 1 N N N 6.696  138.717 347.508 6.968  -2.734 1.579  H7  AQ8 37 
AQ8 H8  H8  H  0 1 N N N 5.059  138.751 348.246 5.758  -2.449 2.852  H8  AQ8 38 
AQ8 H9  H9  H  0 1 N N N 5.591  140.095 347.180 5.256  -2.510 1.145  H9  AQ8 39 
AQ8 H10 H10 H  0 1 N N N 5.927  137.265 353.869 1.900  1.196  1.579  H10 AQ8 40 
AQ8 H11 H11 H  0 1 N N N 3.000  136.263 350.933 1.547  -2.178 -1.008 H11 AQ8 41 
AQ8 H12 H12 H  0 1 N N N 3.183  138.511 349.970 3.931  -1.997 -1.586 H12 AQ8 42 
AQ8 H13 H13 H  0 1 N N N 3.653  135.305 353.983 -0.182 -1.667 0.612  H13 AQ8 43 
AQ8 H14 H14 H  0 1 N N N 3.862  134.552 352.366 -0.034 -0.260 1.691  H14 AQ8 44 
AQ8 H15 H15 H  0 1 N N N 6.203  134.666 352.715 -0.370 1.140  -0.267 H15 AQ8 45 
AQ8 H17 H17 H  0 1 N N N 4.746  133.326 354.876 -2.429 -0.955 -0.011 H17 AQ8 46 
AQ8 H18 H18 H  0 1 N N N 5.330  132.614 353.333 -2.281 0.453  1.068  H18 AQ8 47 
AQ8 H19 H19 H  0 1 N N N 7.646  133.236 353.905 -2.587 1.970  -0.869 H19 AQ8 48 
AQ8 H20 H20 H  0 1 N N N 7.076  133.996 355.430 -2.734 0.563  -1.948 H20 AQ8 49 
AQ8 H21 H21 H  0 1 N N N 5.105  131.129 355.416 -4.939 2.833  -0.392 H21 AQ8 50 
AQ8 H23 H23 H  0 1 N N N 5.080  128.565 356.658 -7.768 3.049  0.253  H23 AQ8 51 
AQ8 H24 H24 H  0 1 N N N 6.539  126.916 357.766 -9.736 1.631  0.629  H24 AQ8 52 
AQ8 H25 H25 H  0 1 N N N 8.946  127.354 358.035 -9.555 -0.817 0.476  H25 AQ8 53 
AQ8 H26 H26 H  0 1 N N N 12.120 129.083 357.692 -9.332 -2.613 -0.572 H26 AQ8 54 
AQ8 H27 H27 H  0 1 N N N 10.810 128.397 358.712 -8.362 -3.965 0.060  H27 AQ8 55 
AQ8 H28 H28 H  0 1 N N N 11.090 127.756 357.057 -8.942 -2.694 1.163  H28 AQ8 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 
AQ8 C   C1  SING N N 1  
AQ8 C1  C2  SING N N 2  
AQ8 C3  C2  DOUB Y N 3  
AQ8 C3  C4  SING Y N 4  
AQ8 C2  C7  SING Y N 5  
AQ8 C4  C5  DOUB Y N 6  
AQ8 C9  C10 DOUB Y N 7  
AQ8 C9  C8  SING Y N 8  
AQ8 C7  C8  SING N N 9  
AQ8 C7  C6  DOUB Y N 10 
AQ8 C5  C6  SING Y N 11 
AQ8 C10 C11 SING Y N 12 
AQ8 C8  C24 DOUB Y N 13 
AQ8 C24 C23 SING Y N 14 
AQ8 C24 CL  SING N N 15 
AQ8 C11 C23 DOUB Y N 16 
AQ8 C11 C12 SING N N 17 
AQ8 C12 N   SING N N 18 
AQ8 N   C13 SING N N 19 
AQ8 C13 C14 SING N N 20 
AQ8 C14 C15 SING N N 21 
AQ8 C15 N2  SING Y N 22 
AQ8 C15 N1  DOUB Y N 23 
AQ8 N2  C22 SING Y N 24 
AQ8 N1  C16 SING Y N 25 
AQ8 C22 C16 DOUB Y N 26 
AQ8 C22 C21 SING Y N 27 
AQ8 C16 C17 SING Y N 28 
AQ8 C21 C20 DOUB Y N 29 
AQ8 C17 O   SING N N 30 
AQ8 C17 C19 DOUB Y N 31 
AQ8 O   C18 SING N N 32 
AQ8 C20 C19 SING Y N 33 
AQ8 C6  H1  SING N N 34 
AQ8 C5  H2  SING N N 35 
AQ8 C4  H3  SING N N 36 
AQ8 C3  H4  SING N N 37 
AQ8 C1  H5  SING N N 38 
AQ8 C1  H6  SING N N 39 
AQ8 C   H7  SING N N 40 
AQ8 C   H8  SING N N 41 
AQ8 C   H9  SING N N 42 
AQ8 C23 H10 SING N N 43 
AQ8 C10 H11 SING N N 44 
AQ8 C9  H12 SING N N 45 
AQ8 C12 H13 SING N N 46 
AQ8 C12 H14 SING N N 47 
AQ8 N   H15 SING N N 48 
AQ8 C13 H17 SING N N 49 
AQ8 C13 H18 SING N N 50 
AQ8 C14 H19 SING N N 51 
AQ8 C14 H20 SING N N 52 
AQ8 N2  H21 SING N N 53 
AQ8 C21 H23 SING N N 54 
AQ8 C20 H24 SING N N 55 
AQ8 C19 H25 SING N N 56 
AQ8 C18 H26 SING N N 57 
AQ8 C18 H27 SING N N 58 
AQ8 C18 H28 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 
AQ8 InChI            InChI                1.03  "InChI=1S/C25H26ClN3O/c1-3-18-7-4-5-8-19(18)20-12-11-17(15-21(20)26)16-27-14-13-24-28-22-9-6-10-23(30-2)25(22)29-24/h4-12,15,27H,3,13-14,16H2,1-2H3,(H,28,29)" 
AQ8 InChIKey         InChI                1.03  BBCQBZAKORODMM-UHFFFAOYSA-N                                                                                                                                    
AQ8 SMILES_CANONICAL CACTVS               3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl"                                                                                                               
AQ8 SMILES           CACTVS               3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc(OC)c4n3)cc2Cl"                                                                                                               
AQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c4n3)OC"                                                                                                               
AQ8 SMILES           "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c4n3)OC"                                                                                                               
# 
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 
AQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AQ8 "Create component" 2017-08-22 EBI  
AQ8 "Initial release"  2018-02-28 RCSB 
# 
