data_DGW
# 
_chem_comp.id                                    DGW 
_chem_comp.name                                  "(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 Cl2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-11 
_chem_comp.pdbx_modified_date                    2015-10-16 
_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                        418.399 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DGW 
_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        5DHH 
_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 
DGW CLAC CL1 CL 0 0 N N N -12.118 31.211 2.501   2.510  2.246  0.067  CLAC DGW 1  
DGW CAT  C1  C  0 1 Y N N -10.435 31.404 2.702   4.098  1.556  0.192  CAT  DGW 2  
DGW CAH  C2  C  0 1 Y N N -9.974  31.808 3.947   5.189  2.370  0.440  CAH  DGW 3  
DGW CAE  C3  C  0 1 Y N N -8.617  31.986 4.158   6.453  1.820  0.540  CAE  DGW 4  
DGW CAI  C4  C  0 1 Y N N -7.727  31.752 3.124   6.629  0.457  0.393  CAI  DGW 5  
DGW CAU  C5  C  0 1 Y N N -8.168  31.347 1.872   5.539  -0.358 0.145  CAU  DGW 6  
DGW CLAD CL2 CL 0 0 N N N -6.892  31.099 0.672   5.759  -2.070 -0.040 CLAD DGW 7  
DGW CAX  C6  C  0 1 Y N N -9.550  31.163 1.649   4.272  0.191  0.050  CAX  DGW 8  
DGW CBA  C7  C  0 1 N N N -10.074 30.760 0.400   3.085  -0.697 -0.220 CBA  DGW 9  
DGW CAM  C8  C  0 1 N N N -9.652  31.664 -0.715  2.085  -0.579 0.934  CAM  DGW 10 
DGW CAO  C9  C  0 1 N N N -10.223 31.218 -2.044  0.854  -1.435 0.626  CAO  DGW 11 
DGW CAN  C10 C  0 1 N N N -9.709  29.303 0.055   2.405  -0.261 -1.521 CAN  DGW 12 
DGW CAP  C11 C  0 1 N N N -10.311 28.959 -1.313  1.166  -1.126 -1.758 CAP  DGW 13 
DGW NBB  N1  N  0 1 N N N -9.770  29.859 -2.361  0.240  -0.977 -0.626 NBB  DGW 14 
DGW CAR  C12 C  0 1 N N N -10.354 29.543 -3.676  -1.023 -1.684 -0.882 CAR  DGW 15 
DGW CAZ  C13 C  0 1 N N S -10.066 28.199 -4.360  -2.116 -1.121 0.027  CAZ  DGW 16 
DGW CAQ  C14 C  0 1 N N N -8.552  28.063 -4.385  -3.371 -1.952 -0.158 CAQ  DGW 17 
DGW CAY  C15 C  0 1 N N S -7.948  26.793 -5.024  -4.427 -1.589 0.889  CAY  DGW 18 
DGW OAB  O1  O  0 1 N N N -6.527  26.726 -4.810  -5.302 -2.700 1.093  OAB  DGW 19 
DGW CAV  C16 C  0 1 Y N N -8.266  26.602 -6.376  -5.219 -0.403 0.379  CAV  DGW 20 
DGW CAJ  C17 C  0 1 Y N N -7.115  26.179 -7.030  -6.533 -0.581 -0.017 CAJ  DGW 21 
DGW CAF  C18 C  0 1 Y N N -7.112  25.920 -8.393  -7.259 0.500  -0.483 CAF  DGW 22 
DGW CAG  C19 C  0 1 Y N N -8.276  26.092 -9.131  -6.672 1.750  -0.552 CAG  DGW 23 
DGW CAS  C20 C  0 1 Y N N -9.437  26.524 -8.496  -5.358 1.921  -0.154 CAS  DGW 24 
DGW CAA  C21 C  0 1 N N N -10.605 26.692 -9.255  -4.716 3.282  -0.228 CAA  DGW 25 
DGW CAW  C22 C  0 1 Y N N -9.430  26.784 -7.117  -4.638 0.836  0.311  CAW  DGW 26 
DGW CAK  C23 C  0 1 N N N -10.686 27.198 -6.706  -3.200 1.026  0.747  CAK  DGW 27 
DGW CAL  C24 C  0 1 N N N -10.747 28.353 -5.721  -2.291 0.352  -0.286 CAL  DGW 28 
DGW H1   H1  H  0 1 N N N -10.673 31.984 4.751   5.053  3.435  0.554  H1   DGW 29 
DGW H2   H2  H  0 1 N N N -8.255  32.306 5.124   7.305  2.456  0.733  H2   DGW 30 
DGW H3   H3  H  0 1 N N N -6.669  31.887 3.295   7.617  0.028  0.470  H3   DGW 31 
DGW H4   H4  H  0 1 N N N -11.172 30.805 0.457   3.416  -1.731 -0.310 H4   DGW 32 
DGW H5   H5  H  0 1 N N N -8.554  31.661 -0.780  2.550  -0.929 1.856  H5   DGW 33 
DGW H6   H6  H  0 1 N N N -10.004 32.684 -0.500  1.785  0.463  1.051  H6   DGW 34 
DGW H7   H7  H  0 1 N N N -9.886  31.906 -2.833  1.154  -2.478 0.524  H7   DGW 35 
DGW H8   H8  H  0 1 N N N -11.322 31.231 -1.990  0.134  -1.342 1.439  H8   DGW 36 
DGW H9   H9  H  0 1 N N N -10.118 28.627 0.820   2.110  0.785  -1.444 H9   DGW 37 
DGW H10  H10 H  0 1 N N N -8.615  29.194 0.017   3.100  -0.384 -2.352 H10  DGW 38 
DGW H11  H11 H  0 1 N N N -11.404 29.074 -1.266  0.672  -0.809 -2.676 H11  DGW 39 
DGW H12  H12 H  0 1 N N N -10.062 27.918 -1.566  1.463  -2.171 -1.848 H12  DGW 40 
DGW H14  H14 H  0 1 N N N -10.012 30.327 -4.368  -1.311 -1.547 -1.925 H14  DGW 41 
DGW H15  H15 H  0 1 N N N -11.446 29.608 -3.558  -0.891 -2.747 -0.678 H15  DGW 42 
DGW H16  H16 H  0 1 N N N -10.521 27.374 -3.792  -1.787 -1.218 1.062  H16  DGW 43 
DGW H17  H17 H  0 1 N N N -8.203  28.102 -3.343  -3.776 -1.771 -1.153 H17  DGW 44 
DGW H18  H18 H  0 1 N N N -8.155  28.927 -4.937  -3.118 -3.008 -0.060 H18  DGW 45 
DGW H19  H19 H  0 1 N N N -8.388  25.951 -4.469  -3.938 -1.331 1.828  H19  DGW 46 
DGW H20  H20 H  0 1 N N N -6.339  26.858 -3.888  -5.997 -2.538 1.746  H20  DGW 47 
DGW H21  H21 H  0 1 N N N -6.204  26.049 -6.465  -6.990 -1.559 0.037  H21  DGW 48 
DGW H22  H22 H  0 1 N N N -6.207  25.586 -8.879  -8.285 0.368  -0.794 H22  DGW 49 
DGW H23  H23 H  0 1 N N N -8.280  25.892 -10.192 -7.239 2.593  -0.917 H23  DGW 50 
DGW H24  H24 H  0 1 N N N -11.174 25.751 -9.266  -4.877 3.811  0.712  H24  DGW 51 
DGW H25  H25 H  0 1 N N N -11.220 27.487 -8.809  -3.646 3.170  -0.402 H25  DGW 52 
DGW H26  H26 H  0 1 N N N -10.336 26.970 -10.285 -5.160 3.850  -1.045 H26  DGW 53 
DGW H27  H27 H  0 1 N N N -11.246 27.499 -7.604  -2.970 2.090  0.799  H27  DGW 54 
DGW H28  H28 H  0 1 N N N -11.182 26.336 -6.236  -3.049 0.567  1.724  H28  DGW 55 
DGW H29  H29 H  0 1 N N N -10.289 29.223 -6.215  -1.315 0.836  -0.274 H29  DGW 56 
DGW H30  H30 H  0 1 N N N -11.811 28.558 -5.529  -2.733 0.461  -1.276 H30  DGW 57 
# 
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 
DGW CAA  CAS SING N N 1  
DGW CAG  CAS DOUB Y N 2  
DGW CAG  CAF SING Y N 3  
DGW CAS  CAW SING Y N 4  
DGW CAF  CAJ DOUB Y N 5  
DGW CAW  CAK SING N N 6  
DGW CAW  CAV DOUB Y N 7  
DGW CAJ  CAV SING Y N 8  
DGW CAK  CAL SING N N 9  
DGW CAV  CAY SING N N 10 
DGW CAL  CAZ SING N N 11 
DGW CAY  OAB SING N N 12 
DGW CAY  CAQ SING N N 13 
DGW CAQ  CAZ SING N N 14 
DGW CAZ  CAR SING N N 15 
DGW CAR  NBB SING N N 16 
DGW NBB  CAO SING N N 17 
DGW NBB  CAP SING N N 18 
DGW CAO  CAM SING N N 19 
DGW CAP  CAN SING N N 20 
DGW CAM  CBA SING N N 21 
DGW CAN  CBA SING N N 22 
DGW CBA  CAX SING N N 23 
DGW CLAD CAU SING N N 24 
DGW CAX  CAU DOUB Y N 25 
DGW CAX  CAT SING Y N 26 
DGW CAU  CAI SING Y N 27 
DGW CLAC CAT SING N N 28 
DGW CAT  CAH DOUB Y N 29 
DGW CAI  CAE DOUB Y N 30 
DGW CAH  CAE SING Y N 31 
DGW CAH  H1  SING N N 32 
DGW CAE  H2  SING N N 33 
DGW CAI  H3  SING N N 34 
DGW CBA  H4  SING N N 35 
DGW CAM  H5  SING N N 36 
DGW CAM  H6  SING N N 37 
DGW CAO  H7  SING N N 38 
DGW CAO  H8  SING N N 39 
DGW CAN  H9  SING N N 40 
DGW CAN  H10 SING N N 41 
DGW CAP  H11 SING N N 42 
DGW CAP  H12 SING N N 43 
DGW CAR  H14 SING N N 44 
DGW CAR  H15 SING N N 45 
DGW CAZ  H16 SING N N 46 
DGW CAQ  H17 SING N N 47 
DGW CAQ  H18 SING N N 48 
DGW CAY  H19 SING N N 49 
DGW OAB  H20 SING N N 50 
DGW CAJ  H21 SING N N 51 
DGW CAF  H22 SING N N 52 
DGW CAG  H23 SING N N 53 
DGW CAA  H24 SING N N 54 
DGW CAA  H25 SING N N 55 
DGW CAA  H26 SING N N 56 
DGW CAK  H27 SING N N 57 
DGW CAK  H28 SING N N 58 
DGW CAL  H29 SING N N 59 
DGW CAL  H30 SING N N 60 
# 
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 
DGW SMILES           ACDLabs              12.01 "Clc1cccc(Cl)c1C2CCN(CC2)CC4CC(O)c3cccc(c3CC4)C"                                                                                                           
DGW InChI            InChI                1.03  "InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1" 
DGW InChIKey         InChI                1.03  OHRDCQFCAWLDBP-SBUREZEXSA-N                                                                                                                                
DGW SMILES_CANONICAL CACTVS               3.385 "Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H](CC3)c4c(Cl)cccc4Cl"                                                                                             
DGW SMILES           CACTVS               3.385 "Cc1cccc2[CH](O)C[CH](CCc12)CN3CC[CH](CC3)c4c(Cl)cccc4Cl"                                                                                                  
DGW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc2c1CC[C@@H](C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl"                                                                                                   
DGW SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1cccc2c1CCC(CC2O)CN3CCC(CC3)c4c(cccc4Cl)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 
DGW "SYSTEMATIC NAME" ACDLabs              12.01 "(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol"       
DGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5S,7S)-7-[[4-[2,6-bis(chloranyl)phenyl]piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DGW "Create component" 2015-09-11 RCSB 
DGW "Initial release"  2015-10-21 RCSB 
# 
