data_AUH
# 
_chem_comp.id                                    AUH 
_chem_comp.name                                  "2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]ethanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 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                        385.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AUH 
_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        5OTQ 
_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 
AUH C1  C1  C 0 1 N N N -106.406 -175.562 314.810 5.797   0.631  1.661  C1  AUH 1  
AUH N1  N1  N 0 1 Y N N -117.344 -175.367 310.802 -5.814  0.823  -1.139 N1  AUH 2  
AUH C2  C2  C 0 1 Y N N -105.797 -175.662 313.432 6.173   0.043  0.326  C2  AUH 3  
AUH N2  N2  N 0 1 Y N N -117.057 -177.391 309.916 -5.533  -0.959 0.088  N2  AUH 4  
AUH C3  C3  C 0 1 Y N N -104.456 -176.028 313.290 7.498   -0.012 -0.058 C3  AUH 5  
AUH C4  C4  C 0 1 Y N N -103.908 -176.225 312.036 7.844   -0.551 -1.283 C4  AUH 6  
AUH C5  C5  C 0 1 Y N N -104.680 -176.041 310.907 6.866   -1.038 -2.132 C5  AUH 7  
AUH C6  C6  C 0 1 Y N N -106.006 -175.649 311.022 5.538   -0.989 -1.759 C6  AUH 8  
AUH C7  C7  C 0 1 Y N N -106.581 -175.458 312.284 5.184   -0.452 -0.523 C7  AUH 9  
AUH C8  C8  C 0 1 Y N N -108.038 -175.128 312.354 3.759   -0.396 -0.116 C8  AUH 10 
AUH C9  C9  C 0 1 Y N N -108.961 -176.177 312.366 3.043   -1.573 0.089  C9  AUH 11 
AUH C10 C10 C 0 1 Y N N -110.324 -175.931 312.356 1.717   -1.516 0.467  C10 AUH 12 
AUH C11 C11 C 0 1 Y N N -110.817 -174.635 312.337 1.094   -0.292 0.643  C11 AUH 13 
AUH C12 C12 C 0 1 N N N -112.304 -174.380 312.311 -0.356  -0.240 1.050  C12 AUH 14 
AUH C13 C13 C 0 1 N N N -114.453 -175.120 311.376 -2.625  -0.177 0.208  C13 AUH 15 
AUH C14 C14 C 0 1 N N N -114.992 -176.083 310.340 -3.472  -0.166 -1.066 C14 AUH 16 
AUH C15 C15 C 0 1 Y N N -116.464 -176.315 310.401 -4.932  -0.114 -0.698 C15 AUH 17 
AUH C16 C16 C 0 1 Y N N -118.616 -175.849 310.527 -7.041  0.530  -0.577 C16 AUH 18 
AUH C17 C17 C 0 1 Y N N -119.887 -175.300 310.662 -8.299  1.111  -0.645 C17 AUH 19 
AUH C18 C18 C 0 1 Y N N -120.972 -176.048 310.221 -9.347  0.556  0.059  C18 AUH 20 
AUH C19 C19 C 0 1 Y N N -120.787 -177.316 309.662 -9.151  -0.579 0.833  C19 AUH 21 
AUH C20 C20 C 0 1 Y N N -119.514 -177.858 309.536 -7.919  -1.164 0.912  C20 AUH 22 
AUH C21 C21 C 0 1 Y N N -118.420 -177.112 309.973 -6.843  -0.619 0.207  C21 AUH 23 
AUH C22 C22 C 0 1 Y N N -109.907 -173.580 312.347 1.795   0.882  0.441  C22 AUH 24 
AUH C23 C23 C 0 1 Y N N -108.535 -173.820 312.385 3.129   0.839  0.067  C23 AUH 25 
AUH C24 C24 C 0 1 N N N -108.059 -171.492 312.731 3.111   3.216  0.081  C24 AUH 26 
AUH O   O1  O 0 1 N N N -107.595 -172.835 312.533 3.820   1.992  -0.125 O   AUH 27 
AUH C   C25 C 0 1 N N N -106.888 -176.880 315.351 5.669   -0.490 2.694  C   AUH 28 
AUH N   N3  N 0 1 N N N -112.992 -175.312 311.417 -1.201  -0.228 -0.151 N   AUH 29 
AUH H1  H1  H 0 1 N N N -105.647 -175.160 315.498 6.568   1.332  1.979  H1  AUH 30 
AUH H2  H2  H 0 1 N N N -107.261 -174.871 314.763 4.845   1.154  1.573  H2  AUH 31 
AUH H3  H3  H 0 1 N N N -117.120 -174.486 311.218 -5.617  1.562  -1.736 H3  AUH 32 
AUH H5  H5  H 0 1 N N N -103.841 -176.158 314.169 8.265   0.366  0.601  H5  AUH 33 
AUH H6  H6  H 0 1 N N N -102.874 -176.523 311.940 8.882   -0.592 -1.579 H6  AUH 34 
AUH H7  H7  H 0 1 N N N -104.250 -176.203 309.930 7.142   -1.454 -3.090 H7  AUH 35 
AUH H8  H8  H 0 1 N N N -106.598 -175.490 310.133 4.776   -1.369 -2.423 H8  AUH 36 
AUH H9  H9  H 0 1 N N N -108.606 -177.197 312.383 3.525   -2.530 -0.047 H9  AUH 37 
AUH H10 H10 H 0 1 N N N -111.014 -176.762 312.363 1.163   -2.429 0.626  H10 AUH 38 
AUH H11 H11 H 0 1 N N N -112.484 -173.352 311.963 -0.595  -1.115 1.654  H11 AUH 39 
AUH H12 H12 H 0 1 N N N -112.705 -174.499 313.328 -0.537  0.664  1.631  H12 AUH 40 
AUH H13 H13 H 0 1 N N N -114.691 -174.085 311.091 -2.822  0.727  0.783  H13 AUH 41 
AUH H14 H14 H 0 1 N N N -114.891 -175.339 312.361 -2.880  -1.052 0.806  H14 AUH 42 
AUH H15 H15 H 0 1 N N N -114.488 -177.051 310.479 -3.217  0.708  -1.665 H15 AUH 43 
AUH H16 H16 H 0 1 N N N -114.750 -175.683 309.344 -3.274  -1.071 -1.642 H16 AUH 44 
AUH H17 H17 H 0 1 N N N -120.026 -174.321 311.097 -8.457  1.995  -1.245 H17 AUH 45 
AUH H18 H18 H 0 1 N N N -121.970 -175.645 310.311 -10.327 1.007  0.007  H18 AUH 46 
AUH H19 H19 H 0 1 N N N -121.643 -177.881 309.324 -9.981  -1.004 1.379  H19 AUH 47 
AUH H20 H20 H 0 1 N N N -119.374 -178.839 309.107 -7.778  -2.047 1.518  H20 AUH 48 
AUH H21 H21 H 0 1 N N N -110.270 -172.563 312.325 1.304   1.834  0.580  H21 AUH 49 
AUH H22 H22 H 0 1 N N N -107.197 -170.817 312.833 3.778   4.058  -0.106 H22 AUH 50 
AUH H23 H23 H 0 1 N N N -108.666 -171.183 311.868 2.264   3.264  -0.603 H23 AUH 51 
AUH H24 H24 H 0 1 N N N -108.670 -171.446 313.644 2.751   3.258  1.109  H24 AUH 52 
AUH H25 H25 H 0 1 N N N -107.317 -176.731 316.353 5.398   -0.065 3.660  H25 AUH 53 
AUH H26 H26 H 0 1 N N N -107.657 -177.292 314.681 4.898   -1.192 2.376  H26 AUH 54 
AUH H27 H27 H 0 1 N N N -106.043 -177.581 315.415 6.622   -1.013 2.783  H27 AUH 55 
AUH H28 H28 H 0 1 N N N -112.804 -176.244 311.727 -1.005  -1.024 -0.739 H28 AUH 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 
AUH C20 C19 DOUB Y N 1  
AUH C20 C21 SING Y N 2  
AUH C19 C18 SING Y N 3  
AUH N2  C21 SING Y N 4  
AUH N2  C15 DOUB Y N 5  
AUH C21 C16 DOUB Y N 6  
AUH C18 C17 DOUB Y N 7  
AUH C14 C15 SING N N 8  
AUH C14 C13 SING N N 9  
AUH C15 N1  SING Y N 10 
AUH C16 C17 SING Y N 11 
AUH C16 N1  SING Y N 12 
AUH C5  C6  DOUB Y N 13 
AUH C5  C4  SING Y N 14 
AUH C6  C7  SING Y N 15 
AUH C13 N   SING N N 16 
AUH N   C12 SING N N 17 
AUH C4  C3  DOUB Y N 18 
AUH C7  C8  SING N N 19 
AUH C7  C2  DOUB Y N 20 
AUH C12 C11 SING N N 21 
AUH C11 C22 DOUB Y N 22 
AUH C11 C10 SING Y N 23 
AUH C22 C23 SING Y N 24 
AUH C8  C9  SING Y N 25 
AUH C8  C23 DOUB Y N 26 
AUH C10 C9  DOUB Y N 27 
AUH C23 O   SING N N 28 
AUH O   C24 SING N N 29 
AUH C3  C2  SING Y N 30 
AUH C2  C1  SING N N 31 
AUH C1  C   SING N N 32 
AUH C1  H1  SING N N 33 
AUH C1  H2  SING N N 34 
AUH N1  H3  SING N N 35 
AUH C3  H5  SING N N 36 
AUH C4  H6  SING N N 37 
AUH C5  H7  SING N N 38 
AUH C6  H8  SING N N 39 
AUH C9  H9  SING N N 40 
AUH C10 H10 SING N N 41 
AUH C12 H11 SING N N 42 
AUH C12 H12 SING N N 43 
AUH C13 H13 SING N N 44 
AUH C13 H14 SING N N 45 
AUH C14 H15 SING N N 46 
AUH C14 H16 SING N N 47 
AUH C17 H17 SING N N 48 
AUH C18 H18 SING N N 49 
AUH C19 H19 SING N N 50 
AUH C20 H20 SING N N 51 
AUH C22 H21 SING N N 52 
AUH C24 H22 SING N N 53 
AUH C24 H23 SING N N 54 
AUH C24 H24 SING N N 55 
AUH C   H25 SING N N 56 
AUH C   H26 SING N N 57 
AUH C   H27 SING N N 58 
AUH N   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 
AUH InChI            InChI                1.03  "InChI=1S/C25H27N3O/c1-3-19-8-4-5-9-20(19)21-13-12-18(16-24(21)29-2)17-26-15-14-25-27-22-10-6-7-11-23(22)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)" 
AUH InChIKey         InChI                1.03  KSMDWYNAERSPNW-UHFFFAOYSA-N                                                                                                                               
AUH SMILES_CANONICAL CACTVS               3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2OC"                                                                                                              
AUH SMILES           CACTVS               3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2OC"                                                                                                              
AUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2OC)CNCCc3[nH]c4ccccc4n3"                                                                                                              
AUH SMILES           "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2OC)CNCCc3[nH]c4ccccc4n3"                                                                                                              
# 
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 
AUH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-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 
AUH "Create component" 2017-08-22 EBI  
AUH "Initial release"  2018-02-28 RCSB 
# 
