data_AUW
# 
_chem_comp.id                                    AUW 
_chem_comp.name                                  "2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 Cl2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-23 
_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                        424.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AUW 
_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        5OTY 
_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 
AUW C2  C1  C  0 1 Y N N -109.694 -176.719 310.897 -5.329 -0.295 -1.128 C2  AUW 1  
AUW C1  C2  C  0 1 N N N -110.135 -176.907 309.460 -4.323 -0.658 -2.189 C1  AUW 2  
AUW CL1 CL1 CL 0 0 N N N -112.512 -178.574 311.999 -3.624 -2.356 1.267  CL1 AUW 3  
AUW C23 C3  C  0 1 Y N N -113.005 -176.956 311.666 -2.770 -0.877 0.953  C23 AUW 4  
AUW C8  C4  C  0 1 Y N N -112.033 -175.961 311.567 -3.447 0.221  0.424  C8  AUW 5  
AUW C7  C5  C  0 1 Y N N -110.590 -176.235 311.868 -4.898 0.131  0.127  C7  AUW 6  
AUW C6  C6  C  0 1 Y N N -110.150 -176.095 313.191 -5.833 0.470  1.102  C6  AUW 7  
AUW C5  C7  C  0 1 Y N N -108.847 -176.424 313.542 -7.182 0.384  0.821  C5  AUW 8  
AUW C4  C8  C  0 1 Y N N -107.970 -176.892 312.583 -7.605 -0.039 -0.426 C4  AUW 9  
AUW C3  C9  C  0 1 Y N N -108.392 -177.052 311.274 -6.680 -0.377 -1.398 C3  AUW 10 
AUW C   C10 C  0 1 N N N -109.654 -175.881 308.481 -3.898 -2.116 -2.011 C   AUW 11 
AUW C22 C11 C  0 1 Y N N -114.345 -176.715 311.441 -1.421 -0.784 1.233  C22 AUW 12 
AUW C11 C12 C  0 1 Y N N -114.778 -175.444 311.083 -0.739 0.393  0.984  C11 AUW 13 
AUW C10 C13 C  0 1 Y N N -113.825 -174.441 310.933 -1.403 1.485  0.454  C10 AUW 14 
AUW C9  C14 C  0 1 Y N N -112.488 -174.701 311.173 -2.754 1.406  0.175  C9  AUW 15 
AUW CL  CL2 CL 0 0 N N N -111.347 -173.407 310.987 -3.586 2.777  -0.490 CL  AUW 16 
AUW C12 C15 C  0 1 N N N -116.249 -175.149 310.911 0.733  0.488  1.291  C12 AUW 17 
AUW N   N1  N  0 1 N N N -116.950 -176.088 310.026 1.507  0.077  0.112  N   AUW 18 
AUW C13 C16 C  0 1 N N N -118.395 -175.829 309.955 2.950  0.156  0.375  C13 AUW 19 
AUW C14 C17 C  0 1 N N N -119.031 -176.999 309.238 3.721  -0.278 -0.873 C14 AUW 20 
AUW C15 C18 C  0 1 Y N N -120.523 -176.966 309.210 5.201  -0.196 -0.603 C15 AUW 21 
AUW N2  N2  N  0 1 Y N N -121.273 -175.956 309.615 6.080  -1.223 -0.761 N2  AUW 22 
AUW C21 C19 C  0 1 Y N N -122.585 -176.357 309.361 7.330  -0.750 -0.414 C21 AUW 23 
AUW C16 C20 C  0 1 Y N N -122.580 -177.635 308.803 7.148  0.594  -0.047 C16 AUW 24 
AUW N1  N3  N  0 1 Y N N -121.249 -177.998 308.722 5.826  0.868  -0.191 N1  AUW 25 
AUW C20 C21 C  0 1 Y N N -123.797 -175.693 309.552 8.598  -1.313 -0.371 C20 AUW 26 
AUW C19 C22 C  0 1 Y N N -124.976 -176.316 309.155 9.671  -0.548 0.033  C19 AUW 27 
AUW C18 C23 C  0 1 Y N N -124.954 -177.594 308.584 9.491  0.780  0.396  C18 AUW 28 
AUW C17 C24 C  0 1 Y N N -123.754 -178.274 308.415 8.250  1.350  0.359  C17 AUW 29 
AUW H1  H1  H  0 1 N N N -111.235 -176.898 309.443 -4.771 -0.528 -3.174 H1  AUW 30 
AUW H2  H2  H  0 1 N N N -109.771 -177.889 309.123 -3.450 -0.011 -2.099 H2  AUW 31 
AUW H3  H3  H  0 1 N N N -110.831 -175.728 313.945 -5.504 0.800  2.077  H3  AUW 32 
AUW H4  H4  H  0 1 N N N -108.519 -176.314 314.565 -7.908 0.647  1.575  H4  AUW 33 
AUW H5  H5  H  0 1 N N N -106.953 -177.134 312.855 -8.661 -0.105 -0.642 H5  AUW 34 
AUW H6  H6  H  0 1 N N N -107.705 -177.439 310.536 -7.016 -0.706 -2.371 H6  AUW 35 
AUW H7  H7  H  0 1 N N N -110.036 -176.123 307.478 -4.771 -2.763 -2.101 H7  AUW 36 
AUW H8  H8  H  0 1 N N N -110.018 -174.888 308.783 -3.170 -2.379 -2.779 H8  AUW 37 
AUW H9  H9  H  0 1 N N N -108.554 -175.879 308.463 -3.450 -2.247 -1.026 H9  AUW 38 
AUW H10 H10 H  0 1 N N N -115.060 -177.518 311.544 -0.896 -1.633 1.647  H10 AUW 39 
AUW H11 H11 H  0 1 N N N -114.132 -173.452 310.627 -0.866 2.401  0.262  H11 AUW 40 
AUW H12 H12 H  0 1 N N N -116.352 -174.137 310.492 0.985  1.516  1.551  H12 AUW 41 
AUW H13 H13 H  0 1 N N N -116.727 -175.186 311.901 0.972  -0.168 2.129  H13 AUW 42 
AUW H14 H14 H  0 1 N N N -116.808 -177.017 310.368 1.256  0.628  -0.695 H14 AUW 43 
AUW H16 H16 H  0 1 N N N -118.583 -174.899 309.398 3.217  1.182  0.628  H16 AUW 44 
AUW H17 H17 H  0 1 N N N -118.811 -175.739 310.969 3.204  -0.501 1.206  H17 AUW 45 
AUW H18 H18 H  0 1 N N N -118.716 -177.924 309.743 3.454  -1.304 -1.127 H18 AUW 46 
AUW H19 H19 H  0 1 N N N -118.667 -177.006 308.200 3.466  0.380  -1.704 H19 AUW 47 
AUW H20 H20 H  0 1 N N N -120.967 -175.093 310.016 5.867  -2.121 -1.061 H20 AUW 48 
AUW H22 H22 H  0 1 N N N -123.820 -174.711 310.001 8.743  -2.346 -0.651 H22 AUW 49 
AUW H23 H23 H  0 1 N N N -125.919 -175.808 309.289 10.658 -0.984 0.068  H23 AUW 50 
AUW H24 H24 H  0 1 N N N -125.879 -178.056 308.272 10.341 1.368  0.710  H24 AUW 51 
AUW H25 H25 H  0 1 N N N -123.733 -179.269 307.995 8.122  2.384  0.643  H25 AUW 52 
# 
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 
AUW C17 C18 DOUB Y N 1  
AUW C17 C16 SING Y N 2  
AUW C   C1  SING N N 3  
AUW C18 C19 SING Y N 4  
AUW N1  C16 SING Y N 5  
AUW N1  C15 DOUB Y N 6  
AUW C16 C21 DOUB Y N 7  
AUW C19 C20 DOUB Y N 8  
AUW C15 C14 SING N N 9  
AUW C15 N2  SING Y N 10 
AUW C14 C13 SING N N 11 
AUW C21 C20 SING Y N 12 
AUW C21 N2  SING Y N 13 
AUW C1  C2  SING N N 14 
AUW C13 N   SING N N 15 
AUW N   C12 SING N N 16 
AUW C2  C3  DOUB Y N 17 
AUW C2  C7  SING Y N 18 
AUW C12 C11 SING N N 19 
AUW C10 C11 DOUB Y N 20 
AUW C10 C9  SING Y N 21 
AUW CL  C9  SING N N 22 
AUW C11 C22 SING Y N 23 
AUW C9  C8  DOUB Y N 24 
AUW C3  C4  SING Y N 25 
AUW C22 C23 DOUB Y N 26 
AUW C8  C23 SING Y N 27 
AUW C8  C7  SING N N 28 
AUW C23 CL1 SING N N 29 
AUW C7  C6  DOUB Y N 30 
AUW C4  C5  DOUB Y N 31 
AUW C6  C5  SING Y N 32 
AUW C1  H1  SING N N 33 
AUW C1  H2  SING N N 34 
AUW C6  H3  SING N N 35 
AUW C5  H4  SING N N 36 
AUW C4  H5  SING N N 37 
AUW C3  H6  SING N N 38 
AUW C   H7  SING N N 39 
AUW C   H8  SING N N 40 
AUW C   H9  SING N N 41 
AUW C22 H10 SING N N 42 
AUW C10 H11 SING N N 43 
AUW C12 H12 SING N N 44 
AUW C12 H13 SING N N 45 
AUW N   H14 SING N N 46 
AUW C13 H16 SING N N 47 
AUW C13 H17 SING N N 48 
AUW C14 H18 SING N N 49 
AUW C14 H19 SING N N 50 
AUW N2  H20 SING N N 51 
AUW C20 H22 SING N N 52 
AUW C19 H23 SING N N 53 
AUW C18 H24 SING N N 54 
AUW C17 H25 SING N N 55 
# 
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 
AUW InChI            InChI                1.03  "InChI=1S/C24H23Cl2N3/c1-2-17-7-3-4-8-18(17)24-19(25)13-16(14-20(24)26)15-27-12-11-23-28-21-9-5-6-10-22(21)29-23/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)" 
AUW InChIKey         InChI                1.03  NIYHCLSRFWAFPP-UHFFFAOYSA-N                                                                                                                                  
AUW SMILES_CANONICAL CACTVS               3.385 "CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4ccccc4n3)cc2Cl"                                                                                                             
AUW SMILES           CACTVS               3.385 "CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4ccccc4n3)cc2Cl"                                                                                                             
AUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[nH]c4ccccc4n3)Cl"                                                                                                             
AUW SMILES           "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[nH]c4ccccc4n3)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 
AUW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]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 
AUW "Create component" 2017-08-23 EBI  
AUW "Initial release"  2018-02-28 RCSB 
# 
