data_AQT
# 
_chem_comp.id                                    AQT 
_chem_comp.name                                  "~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-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                     AQT 
_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        5OTL 
_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 
AQT N1  N1  N  0 1 Y N N 6.565  131.876 354.604 -5.061  1.675  -0.220 N1  AQT 1  
AQT C1  C1  C  0 1 N N N 2.659  142.330 351.619 6.450   -0.930 1.617  C1  AQT 2  
AQT N2  N2  N  0 1 Y N N 8.670  132.528 354.923 -4.852  -0.444 -0.696 N2  AQT 3  
AQT C2  C2  C  0 1 Y N N 3.850  142.743 350.781 6.859   -0.363 0.282  C2  AQT 4  
AQT C5  C3  C  0 1 Y N N 5.853  143.523 349.002 7.613   0.680  -2.174 C5  AQT 5  
AQT C6  C4  C  0 1 Y N N 5.774  142.200 349.418 6.275   0.488  -1.897 C6  AQT 6  
AQT C7  C5  C  0 1 Y N N 4.789  141.797 350.329 5.890   -0.036 -0.664 C7  AQT 7  
AQT CL  CL1 CL 0 0 N N N 6.440  141.306 352.852 4.754   1.643  1.571  CL  AQT 8  
AQT C24 C6  C  0 1 Y N N 5.483  140.094 352.070 3.838   0.488  0.654  C24 AQT 9  
AQT C8  C7  C  0 1 Y N N 4.846  140.402 350.870 4.453   -0.245 -0.360 C8  AQT 10 
AQT C4  C8  C  0 1 Y N N 4.951  144.454 349.474 8.571   0.359  -1.229 C4  AQT 11 
AQT C3  C9  C  0 1 Y N N 3.962  144.070 350.360 8.194   -0.161 -0.004 C3  AQT 12 
AQT C   C10 C  0 1 N N N 1.321  142.578 350.999 6.270   -2.444 1.494  C   AQT 13 
AQT C23 C11 C  0 1 Y N N 5.414  138.836 352.632 2.499   0.288  0.932  C23 AQT 14 
AQT C11 C12 C  0 1 Y N N 4.690  137.823 352.013 1.769   -0.631 0.202  C11 AQT 15 
AQT C10 C13 C  0 1 Y N N 4.086  138.103 350.792 2.373   -1.357 -0.809 C10 AQT 16 
AQT C9  C14 C  0 1 Y N N 4.165  139.368 350.222 3.712   -1.174 -1.088 C9  AQT 17 
AQT C12 C15 C  0 1 N N N 4.556  136.471 352.677 0.309   -0.844 0.510  C12 AQT 18 
AQT N   N3  N  0 1 N N N 5.815  135.716 352.723 -0.501  0.076  -0.300 N   AQT 19 
AQT C13 C16 C  0 1 N N N 5.771  134.515 353.553 -1.933  -0.104 -0.026 C13 AQT 20 
AQT C14 C17 C  0 1 N N N 7.215  134.124 353.713 -2.743  0.869  -0.886 C14 AQT 21 
AQT C15 C18 C  0 1 Y N N 7.479  132.867 354.470 -4.212  0.685  -0.605 C15 AQT 22 
AQT C22 C19 C  0 1 Y N N 8.537  131.210 355.341 -6.160  -0.254 -0.381 C22 AQT 23 
AQT C16 C20 C  0 1 Y N N 7.222  130.788 355.154 -6.312  1.106  -0.065 C16 AQT 24 
AQT C21 C21 C  0 1 Y N N 9.495  130.321 355.829 -7.267  -1.104 -0.318 C21 AQT 25 
AQT C19 C22 C  0 1 Y N N 9.095  129.019 356.122 -8.499  -0.598 0.045  C19 AQT 26 
AQT O   O1  O  0 1 N N N 9.989  128.076 356.568 -9.577  -1.423 0.108  O   AQT 27 
AQT C20 C23 C  0 1 N N N 11.353 128.465 356.739 -10.823 -0.836 0.489  C20 AQT 28 
AQT C18 C24 C  0 1 Y N N 7.771  128.606 355.950 -8.639  0.749  0.369  C18 AQT 29 
AQT C17 C25 C  0 1 Y N N 6.821  129.490 355.458 -7.555  1.597  0.308  C17 AQT 30 
AQT H1  H1  H  0 1 N N N 5.598  131.922 354.353 -4.832  2.606  -0.076 H1  AQT 31 
AQT H2  H2  H  0 1 N N N 2.744  141.252 351.822 7.223   -0.714 2.355  H2  AQT 32 
AQT H3  H3  H  0 1 N N N 2.702  142.886 352.567 5.510   -0.476 1.932  H3  AQT 33 
AQT H5  H5  H  0 1 N N N 6.623  143.824 348.307 7.913   1.086  -3.129 H5  AQT 34 
AQT H6  H6  H  0 1 N N N 6.478  141.476 349.036 5.528   0.740  -2.635 H6  AQT 35 
AQT H7  H7  H  0 1 N N N 5.018  145.483 349.151 9.617   0.511  -1.450 H7  AQT 36 
AQT H8  H8  H  0 1 N N N 3.266  144.807 350.732 8.946   -0.410 0.730  H8  AQT 37 
AQT H9  H9  H  0 1 N N N 0.530  142.244 351.687 7.210   -2.898 1.179  H9  AQT 38 
AQT H10 H10 H  0 1 N N N 1.203  143.653 350.799 5.974   -2.854 2.460  H10 AQT 39 
AQT H11 H11 H  0 1 N N N 1.246  142.019 350.054 5.497   -2.659 0.756  H11 AQT 40 
AQT H12 H12 H  0 1 N N N 5.927  138.636 353.561 2.023   0.852  1.721  H12 AQT 41 
AQT H13 H13 H  0 1 N N N 3.545  137.323 350.277 1.797   -2.074 -1.375 H13 AQT 42 
AQT H14 H14 H  0 1 N N N 3.695  139.554 349.268 4.182   -1.741 -1.878 H14 AQT 43 
AQT H15 H15 H  0 1 N N N 4.202  136.622 353.708 0.034   -1.872 0.275  H15 AQT 44 
AQT H16 H16 H  0 1 N N N 3.815  135.880 352.118 0.129   -0.652 1.567  H16 AQT 45 
AQT H17 H17 H  0 1 N N N 6.049  135.443 351.790 -0.221  1.033  -0.148 H17 AQT 46 
AQT H19 H19 H  0 1 N N N 5.315  134.733 354.530 -2.223  -1.127 -0.264 H19 AQT 47 
AQT H20 H20 H  0 1 N N N 5.204  133.716 353.053 -2.129  0.093  1.028  H20 AQT 48 
AQT H21 H21 H  0 1 N N N 7.644  134.006 352.707 -2.453  1.893  -0.647 H21 AQT 49 
AQT H22 H22 H  0 1 N N N 7.728  134.944 354.236 -2.547  0.672  -1.940 H22 AQT 50 
AQT H23 H23 H  0 1 N N N 10.518 130.633 355.976 -7.160  -2.153 -0.551 H23 AQT 51 
AQT H24 H24 H  0 1 N N N 11.938 127.605 357.098 -11.598 -1.603 0.500  H24 AQT 52 
AQT H25 H25 H  0 1 N N N 11.760 128.808 355.776 -10.730 -0.400 1.484  H25 AQT 53 
AQT H26 H26 H  0 1 N N N 11.412 129.281 357.474 -11.091 -0.058 -0.225 H26 AQT 54 
AQT H27 H27 H  0 1 N N N 7.486  127.595 356.201 -9.608  1.135  0.650  H27 AQT 55 
AQT H28 H28 H  0 1 N N N 5.797  129.179 355.315 -7.673  2.643  0.552  H28 AQT 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 
AQT C5  C6  DOUB Y N 1  
AQT C5  C4  SING Y N 2  
AQT C6  C7  SING Y N 3  
AQT C4  C3  DOUB Y N 4  
AQT C9  C10 DOUB Y N 5  
AQT C9  C8  SING Y N 6  
AQT C7  C2  DOUB Y N 7  
AQT C7  C8  SING N N 8  
AQT C3  C2  SING Y N 9  
AQT C2  C1  SING N N 10 
AQT C10 C11 SING Y N 11 
AQT C8  C24 DOUB Y N 12 
AQT C   C1  SING N N 13 
AQT C11 C23 DOUB Y N 14 
AQT C11 C12 SING N N 15 
AQT C24 C23 SING Y N 16 
AQT C24 CL  SING N N 17 
AQT C12 N   SING N N 18 
AQT N   C13 SING N N 19 
AQT C13 C14 SING N N 20 
AQT C14 C15 SING N N 21 
AQT C15 N1  SING Y N 22 
AQT C15 N2  DOUB Y N 23 
AQT N1  C16 SING Y N 24 
AQT N2  C22 SING Y N 25 
AQT C16 C22 DOUB Y N 26 
AQT C16 C17 SING Y N 27 
AQT C22 C21 SING Y N 28 
AQT C17 C18 DOUB Y N 29 
AQT C21 C19 DOUB Y N 30 
AQT C18 C19 SING Y N 31 
AQT C19 O   SING N N 32 
AQT O   C20 SING N N 33 
AQT N1  H1  SING N N 34 
AQT C1  H2  SING N N 35 
AQT C1  H3  SING N N 36 
AQT C5  H5  SING N N 37 
AQT C6  H6  SING N N 38 
AQT C4  H7  SING N N 39 
AQT C3  H8  SING N N 40 
AQT C   H9  SING N N 41 
AQT C   H10 SING N N 42 
AQT C   H11 SING N N 43 
AQT C23 H12 SING N N 44 
AQT C10 H13 SING N N 45 
AQT C9  H14 SING N N 46 
AQT C12 H15 SING N N 47 
AQT C12 H16 SING N N 48 
AQT N   H17 SING N N 49 
AQT C13 H19 SING N N 50 
AQT C13 H20 SING N N 51 
AQT C14 H21 SING N N 52 
AQT C14 H22 SING N N 53 
AQT C21 H23 SING N N 54 
AQT C20 H24 SING N N 55 
AQT C20 H25 SING N N 56 
AQT C20 H26 SING N N 57 
AQT C18 H27 SING N N 58 
AQT C17 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 
AQT InChI            InChI                1.03  "InChI=1S/C25H26ClN3O/c1-3-18-6-4-5-7-20(18)21-10-8-17(14-22(21)26)16-27-13-12-25-28-23-11-9-19(30-2)15-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)" 
AQT InChIKey         InChI                1.03  AJVQLZOVUZQUSB-UHFFFAOYSA-N                                                                                                                                       
AQT SMILES_CANONICAL CACTVS               3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl"                                                                                                                  
AQT SMILES           CACTVS               3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl"                                                                                                                  
AQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)OC"                                                                                                                  
AQT SMILES           "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)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 
AQT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-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 
AQT "Create component" 2017-08-22 EBI  
AQT "Initial release"  2018-02-28 RCSB 
# 
