data_047
# 
_chem_comp.id                                    047 
_chem_comp.name                                  1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        332.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     047 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
047 N1   N1   N 0 1 N N N -10.707 8.167  -27.379 8.010  -5.200  -0.614 N1   047 1  
047 C2   C2   C 0 1 Y N N -11.476 7.384  -28.186 8.937  -4.329  -1.141 C2   047 2  
047 C3   C3   C 0 1 Y N N -12.782 7.860  -28.179 8.237  -3.408  -1.924 C3   047 3  
047 C4   C4   C 0 1 N N N -12.710 9.038  -27.252 6.878  -3.769  -1.836 C4   047 4  
047 C5   C5   C 0 1 N N N -11.434 9.126  -26.839 6.752  -4.863  -1.035 C5   047 5  
047 C7   C7   C 0 1 N N N -13.865 9.937  -26.889 5.739  -3.065  -2.515 C7   047 6  
047 N10  N10  N 0 1 N N N -14.906 9.206  -26.119 5.468  -3.618  -3.849 N10  047 7  
047 C12  C12  C 0 1 N N N -14.530 8.884  -24.722 4.423  -2.919  -4.517 C12  047 8  
047 C15  C15  C 0 1 N N N -15.328 7.675  -24.153 4.194  -3.530  -5.899 C15  047 9  
047 C17  C17  C 0 1 N N N -16.845 8.020  -24.009 5.466  -3.432  -6.752 C17  047 10 
047 C20  C20  C 0 1 N N N -17.653 6.826  -23.440 5.246  -3.988  -8.157 C20  047 11 
047 C23  C23  C 0 1 N N N -17.395 5.539  -24.276 4.063  -3.318  -8.849 C23  047 12 
047 C26  C26  C 0 1 N N N -15.876 5.201  -24.363 2.795  -3.410  -8.007 C26  047 13 
047 C29  C29  C 0 1 N N N -15.106 6.387  -25.000 3.010  -2.852  -6.602 C29  047 14 
047 C32  C32  C 0 1 Y N N -13.804 7.265  -28.916 8.957  -2.394  -2.585 C32  047 15 
047 C34  C34  C 0 1 Y N N -13.457 6.142  -29.672 10.348 -2.339  -2.440 C34  047 16 
047 C36  C36  C 0 1 Y N N -12.149 5.646  -29.684 11.020 -3.271  -1.653 C36  047 17 
047 C38  C38  C 0 1 Y N N -11.131 6.260  -28.947 10.327 -4.286  -0.987 C38  047 18 
047 C40  C40  C 0 1 Y N N -9.367  8.013  -27.141 8.291  -6.279  0.229  C40  047 19 
047 C41  C41  C 0 1 Y N N -8.517  9.122  -27.216 7.344  -6.681  1.161  C41  047 20 
047 C43  C43  C 0 1 Y N N -7.143  8.983  -26.970 7.624  -7.757  2.003  C43  047 21 
047 C45  C45  C 0 1 Y N N -6.597  7.737  -26.637 8.847  -8.420  1.904  C45  047 22 
047 C46  C46  C 0 1 Y N N -7.444  6.624  -26.557 9.791  -8.007  0.964  C46  047 23 
047 C48  C48  C 0 1 Y N N -8.815  6.768  -26.802 9.511  -6.930  0.122  C48  047 24 
047 C50  C50  C 0 1 N N N -5.089  7.615  -26.381 9.145  -9.572  2.803  C50  047 25 
047 H5   H5   H 0 1 N N N -11.057 9.877  -26.160 5.885  -5.433  -0.726 H5   047 26 
047 H71  1H7  H 0 1 N N N -13.488 10.767 -26.274 4.822  -3.152  -1.922 H71  047 27 
047 H72  2H7  H 0 1 N N N -14.320 10.307 -27.819 5.951  -1.997  -2.633 H72  047 28 
047 HN10 HN10 H 0 0 N N N -15.724 9.780  -26.090 5.229  -4.614  -3.732 HN10 047 29 
047 H121 1H12 H 0 0 N N N -13.458 8.637  -24.698 3.509  -3.005  -3.944 H121 047 30 
047 H122 2H12 H 0 0 N N N -14.762 9.762  -24.101 4.703  -1.881  -4.634 H122 047 31 
047 H15  H15  H 0 1 N N N -14.939 7.465  -23.146 3.952  -4.591  -5.755 H15  047 32 
047 H171 1H17 H 0 0 N N N -16.949 8.875  -23.325 6.282  -3.981  -6.268 H171 047 33 
047 H172 2H17 H 0 0 N N N -17.240 8.258  -25.008 5.785  -2.384  -6.823 H172 047 34 
047 H201 1H20 H 0 0 N N N -17.344 6.647  -22.400 5.070  -5.070  -8.098 H201 047 35 
047 H202 2H20 H 0 0 N N N -18.725 7.069  -23.486 6.152  -3.846  -8.756 H202 047 36 
047 H231 1H23 H 0 0 N N N -17.917 4.697  -23.798 4.300  -2.264  -9.039 H231 047 37 
047 H232 2H23 H 0 0 N N N -17.767 5.712  -25.297 3.893  -3.787  -9.825 H232 047 38 
047 H261 1H26 H 0 0 N N N -15.486 5.015  -23.351 1.985  -2.861  -8.500 H261 047 39 
047 H262 2H26 H 0 0 N N N -15.740 4.305  -24.986 2.477  -4.457  -7.938 H262 047 40 
047 H291 1H29 H 0 0 N N N -15.475 6.555  -26.023 3.186  -1.770  -6.665 H291 047 41 
047 H292 2H29 H 0 0 N N N -14.032 6.150  -25.028 2.097  -2.992  -6.011 H292 047 42 
047 H32  H32  H 0 1 N N N -14.812 7.652  -28.904 8.447  -1.659  -3.202 H32  047 43 
047 H34  H34  H 0 1 N N N -14.215 5.646  -30.260 10.909 -1.558  -2.948 H34  047 44 
047 H36  H36  H 0 1 N N N -11.921 4.771  -30.274 12.101 -3.209  -1.554 H36  047 45 
047 H38  H38  H 0 1 N N N -10.119 5.882  -28.964 10.859 -5.008  -0.375 H38  047 46 
047 H41  H41  H 0 1 N N N -8.922  10.092 -27.465 6.386  -6.174  1.247  H41  047 47 
047 H43  H43  H 0 1 N N N -6.499  9.847  -27.038 6.883  -8.072  2.732  H43  047 48 
047 H46  H46  H 0 1 N N N -7.039  5.655  -26.306 10.746 -8.518  0.879  H46  047 49 
047 H48  H48  H 0 1 N N N -9.460  5.905  -26.729 10.255 -6.619  -0.607 H48  047 50 
047 H501 1H50 H 0 0 N N N -4.555  7.586  -27.342 10.220 -9.623  3.016  H501 047 51 
047 H502 2H50 H 0 0 N N N -4.745  8.481  -25.797 8.606  -9.484  3.756  H502 047 52 
047 H503 3H50 H 0 0 N N N -4.886  6.690  -25.821 8.835  -10.523 2.350  H503 047 53 
# 
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 
047 N1  C2   SING N N 1  
047 N1  C40  SING N N 2  
047 N1  C5   SING N N 3  
047 C2  C38  DOUB Y N 4  
047 C2  C3   SING Y N 5  
047 C3  C32  DOUB Y N 6  
047 C3  C4   SING N N 7  
047 C4  C7   SING N N 8  
047 C4  C5   DOUB N N 9  
047 C5  H5   SING N N 10 
047 C7  N10  SING N N 11 
047 C7  H71  SING N N 12 
047 C7  H72  SING N N 13 
047 N10 C12  SING N N 14 
047 N10 HN10 SING N N 15 
047 C12 C15  SING N N 16 
047 C12 H121 SING N N 17 
047 C12 H122 SING N N 18 
047 C15 C29  SING N N 19 
047 C15 C17  SING N N 20 
047 C15 H15  SING N N 21 
047 C17 C20  SING N N 22 
047 C17 H171 SING N N 23 
047 C17 H172 SING N N 24 
047 C20 C23  SING N N 25 
047 C20 H201 SING N N 26 
047 C20 H202 SING N N 27 
047 C23 C26  SING N N 28 
047 C23 H231 SING N N 29 
047 C23 H232 SING N N 30 
047 C26 C29  SING N N 31 
047 C26 H261 SING N N 32 
047 C26 H262 SING N N 33 
047 C29 H291 SING N N 34 
047 C29 H292 SING N N 35 
047 C32 C34  SING Y N 36 
047 C32 H32  SING N N 37 
047 C34 C36  DOUB Y N 38 
047 C34 H34  SING N N 39 
047 C36 C38  SING Y N 40 
047 C36 H36  SING N N 41 
047 C38 H38  SING N N 42 
047 C40 C41  DOUB Y N 43 
047 C40 C48  SING Y N 44 
047 C41 C43  SING Y N 45 
047 C41 H41  SING N N 46 
047 C43 C45  DOUB Y N 47 
047 C43 H43  SING N N 48 
047 C45 C46  SING Y N 49 
047 C45 C50  SING N N 50 
047 C46 C48  DOUB Y N 51 
047 C46 H46  SING N N 52 
047 C48 H48  SING N N 53 
047 C50 H501 SING N N 54 
047 C50 H502 SING N N 55 
047 C50 H503 SING N N 56 
# 
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 
047 SMILES           ACDLabs              10.04 c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4                                                                                                   
047 InChI            InChI                1.02b InChI=1/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3 
047 InChIKey         InChI                1.02b MMIJMYOYKAKQPN-UHFFFAOYAC                                                                                                               
047 SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24                                                                                                   
047 SMILES           CACTVS               3.341 Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24                                                                                                   
047 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4                                                                                                   
047 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4                                                                                                   
# 
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 
047 "SYSTEMATIC NAME" ACDLabs              10.04 1-cyclohexyl-N-{[1-(4-methylphenyl)-1H-indol-3-yl]methyl}methanamine 
047 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(cyclohexylmethyl)-1-[1-(4-methylphenyl)indol-3-yl]methanamine     
# 
