data_DGB
# 
_chem_comp.id                                    DGB 
_chem_comp.name                                  N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROPANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         FK-866 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        393.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DGB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_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 
DGB CAK  CAK  C 0 1 Y N N -3.656 103.163 10.417 -7.853  0.605  0.723  CAK  DGB 1  
DGB CAF  CAF  C 0 1 Y N N -3.527 103.499 9.073  -8.914  1.481  0.621  CAF  DGB 2  
DGB CAE  CAE  C 0 1 Y N N -4.451 104.353 8.481  -9.620  1.582  -0.564 CAE  DGB 3  
DGB CAG  CAG  C 0 1 Y N N -5.508 104.867 9.230  -9.265  0.809  -1.656 CAG  DGB 4  
DGB CAL  CAL  C 0 1 Y N N -5.638 104.528 10.573 -8.203  -0.066 -1.569 CAL  DGB 5  
DGB CBA  CBA  C 0 1 Y N N -4.710 103.680 11.168 -7.486  -0.173 -0.376 CBA  DGB 6  
DGB CAY  CAY  C 0 1 N N N -4.786 103.365 12.667 -6.347  -1.110 -0.276 CAY  DGB 7  
DGB OAB  OAB  O 0 1 N N N -5.838 102.946 13.149 -6.422  -2.214 -0.778 OAB  DGB 8  
DGB NBC  NBC  N 0 1 N N N -3.729 103.574 13.450 -5.224  -0.739 0.372  NBC  DGB 9  
DGB CAU  CAU  C 0 1 N N N -2.518 104.246 12.918 -5.062  0.637  0.861  CAU  DGB 10 
DGB CAS  CAS  C 0 1 N N N -1.274 103.451 13.316 -3.745  1.201  0.320  CAS  DGB 11 
DGB CAT  CAT  C 0 1 N N N -3.769 103.238 14.893 -4.140  -1.703 0.602  CAT  DGB 12 
DGB CAR  CAR  C 0 1 N N N -2.502 102.462 15.266 -2.833  -1.113 0.064  CAR  DGB 13 
DGB CBB  CBB  C 0 1 N N N -1.253 103.238 14.832 -2.598  0.260  0.698  CBB  DGB 14 
DGB CAQ  CAQ  C 0 1 N N N 0.061  102.595 15.292 -1.276  0.838  0.189  CAQ  DGB 15 
DGB CAO  CAO  C 0 1 N N N 0.429  101.248 14.662 -0.118  -0.036 0.673  CAO  DGB 16 
DGB CAN  CAN  C 0 1 N N N 1.952  101.151 14.538 1.204   0.542  0.164  CAN  DGB 17 
DGB CAP  CAP  C 0 1 N N N 2.454  99.731  14.260 2.363   -0.333 0.648  CAP  DGB 18 
DGB NAW  NAW  N 0 1 N N N 2.088  98.891  15.407 3.629   0.220  0.161  NAW  DGB 19 
DGB CAX  CAX  C 0 1 N N N 2.921  98.210  16.194 4.792   -0.388 0.466  CAX  DGB 20 
DGB OAA  OAA  O 0 1 N N N 2.482  97.620  17.181 4.791   -1.394 1.144  OAA  DGB 21 
DGB CAC  CAC  C 0 1 N N N 4.301  98.184  16.009 6.094   0.177  -0.041 CAC  DGB 22 
DGB CAD  CAD  C 0 1 N N N 4.920  97.529  14.948 7.252   -0.700 0.439  CAD  DGB 23 
DGB CAZ  CAZ  C 0 1 Y N N 6.302  97.479  14.760 8.554   -0.135 -0.068 CAZ  DGB 24 
DGB CAJ  CAJ  C 0 1 Y N N 6.827  96.711  13.727 9.256   0.795  0.685  CAJ  DGB 25 
DGB CAH  CAH  C 0 1 Y N N 8.205  96.565  13.598 10.449  1.288  0.179  CAH  DGB 26 
DGB CAI  CAI  C 0 1 Y N N 9.038  97.204  14.514 10.896  0.840  -1.050 CAI  DGB 27 
DGB NAV  NAV  N 0 1 Y N N 8.511  97.934  15.480 10.202  -0.045 -1.738 NAV  DGB 28 
DGB CAM  CAM  C 0 1 Y N N 7.205  98.091  15.629 9.066   -0.540 -1.285 CAM  DGB 29 
DGB HAK  HAK  H 0 1 N N N -2.939 102.501 10.879 -7.303  0.527  1.649  HAK  DGB 30 
DGB HAF  HAF  H 0 1 N N N -2.711 103.097 8.491  -9.196  2.086  1.470  HAF  DGB 31 
DGB HAE  HAE  H 0 1 N N N -4.349 104.618 7.439  -10.452 2.266  -0.638 HAE  DGB 32 
DGB HAG  HAG  H 0 1 N N N -6.226 105.528 8.768  -9.821  0.893  -2.578 HAG  DGB 33 
DGB HAL  HAL  H 0 1 N N N -6.459 104.923 11.153 -7.926  -0.668 -2.422 HAL  DGB 34 
DGB HAU1 1HAU H 0 0 N N N -2.451 105.262 13.334 -5.040  0.637  1.951  HAU1 DGB 35 
DGB HAU2 2HAU H 0 0 N N N -2.582 104.301 11.821 -5.893  1.250  0.511  HAU2 DGB 36 
DGB HAS1 1HAS H 0 0 N N N -0.376 104.011 13.017 -3.566  2.185  0.753  HAS1 DGB 37 
DGB HAS2 2HAS H 0 0 N N N -1.290 102.474 12.812 -3.804  1.285  -0.765 HAS2 DGB 38 
DGB HAT1 1HAT H 0 0 N N N -4.655 102.621 15.104 -4.042  -1.894 1.671  HAT1 DGB 39 
DGB HAT2 2HAT H 0 0 N N N -3.821 104.164 15.485 -4.362  -2.634 0.082  HAT2 DGB 40 
DGB HAR1 1HAR H 0 0 N N N -2.515 101.489 14.753 -2.900  -1.007 -1.019 HAR1 DGB 41 
DGB HAR2 2HAR H 0 0 N N N -2.476 102.316 16.356 -2.004  -1.775 0.314  HAR2 DGB 42 
DGB HBB  HBB  H 0 1 N N N -1.288 104.214 15.338 -2.556  0.157  1.782  HBB  DGB 43 
DGB HAQ1 1HAQ H 0 0 N N N -0.074 102.389 16.364 -1.151  1.851  0.571  HAQ1 DGB 44 
DGB HAQ2 2HAQ H 0 0 N N N 0.869  103.299 15.045 -1.285  0.859  -0.901 HAQ2 DGB 45 
DGB HAO1 1HAO H 0 0 N N N -0.029 101.168 13.665 -0.243  -1.049 0.291  HAO1 DGB 46 
DGB HAO2 2HAO H 0 0 N N N 0.058  100.430 15.297 -0.109  -0.057 1.763  HAO2 DGB 47 
DGB HAN1 1HAN H 0 0 N N N 2.378  101.464 15.503 1.329   1.555  0.546  HAN1 DGB 48 
DGB HAN2 2HAN H 0 0 N N N 2.269  101.796 13.705 1.196   0.563  -0.926 HAN2 DGB 49 
DGB HAP1 1HAP H 0 0 N N N 3.545  99.732  14.119 2.238   -1.346 0.266  HAP1 DGB 50 
DGB HAP2 2HAP H 0 0 N N N 1.988  99.340  13.343 2.371   -0.354 1.738  HAP2 DGB 51 
DGB HAW  HAW  H 0 1 N N N 1.113  98.823  15.620 3.630   1.025  -0.381 HAW  DGB 52 
DGB HAC1 1HAC H 0 0 N N N 4.632  97.582  16.868 6.081   0.198  -1.130 HAC1 DGB 53 
DGB HAC2 2HAC H 0 0 N N N 4.595  99.239  15.905 6.223   1.190  0.341  HAC2 DGB 54 
DGB HAD1 1HAD H 0 0 N N N 4.606  98.149  14.095 7.265   -0.721 1.529  HAD1 DGB 55 
DGB HAD2 2HAD H 0 0 N N N 4.610  96.478  15.045 7.123   -1.713 0.057  HAD2 DGB 56 
DGB HAJ  HAJ  H 0 1 N N N 6.165  96.227  13.024 8.882   1.127  1.642  HAJ  DGB 57 
DGB HAH  HAH  H 0 1 N N N 8.622  95.967  12.801 11.021  2.013  0.738  HAH  DGB 58 
DGB HAI  HAI  H 0 1 N N N 10.110 97.103  14.434 11.824  1.219  -1.451 HAI  DGB 59 
DGB HAM  HAM  H 0 1 N N N 6.833  98.703  16.437 8.526   -1.264 -1.877 HAM  DGB 60 
# 
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 
DGB CAK CAF  DOUB Y N 1  
DGB CAK CBA  SING Y N 2  
DGB CAK HAK  SING N N 3  
DGB CAF CAE  SING Y N 4  
DGB CAF HAF  SING N N 5  
DGB CAE CAG  DOUB Y N 6  
DGB CAE HAE  SING N N 7  
DGB CAG CAL  SING Y N 8  
DGB CAG HAG  SING N N 9  
DGB CAL CBA  DOUB Y N 10 
DGB CAL HAL  SING N N 11 
DGB CBA CAY  SING N N 12 
DGB CAY OAB  DOUB N N 13 
DGB CAY NBC  SING N N 14 
DGB NBC CAU  SING N N 15 
DGB NBC CAT  SING N N 16 
DGB CAU CAS  SING N N 17 
DGB CAU HAU1 SING N N 18 
DGB CAU HAU2 SING N N 19 
DGB CAS CBB  SING N N 20 
DGB CAS HAS1 SING N N 21 
DGB CAS HAS2 SING N N 22 
DGB CAT CAR  SING N N 23 
DGB CAT HAT1 SING N N 24 
DGB CAT HAT2 SING N N 25 
DGB CAR CBB  SING N N 26 
DGB CAR HAR1 SING N N 27 
DGB CAR HAR2 SING N N 28 
DGB CBB CAQ  SING N N 29 
DGB CBB HBB  SING N N 30 
DGB CAQ CAO  SING N N 31 
DGB CAQ HAQ1 SING N N 32 
DGB CAQ HAQ2 SING N N 33 
DGB CAO CAN  SING N N 34 
DGB CAO HAO1 SING N N 35 
DGB CAO HAO2 SING N N 36 
DGB CAN CAP  SING N N 37 
DGB CAN HAN1 SING N N 38 
DGB CAN HAN2 SING N N 39 
DGB CAP NAW  SING N N 40 
DGB CAP HAP1 SING N N 41 
DGB CAP HAP2 SING N N 42 
DGB NAW CAX  SING N N 43 
DGB NAW HAW  SING N N 44 
DGB CAX OAA  DOUB N N 45 
DGB CAX CAC  SING N N 46 
DGB CAC CAD  SING N N 47 
DGB CAC HAC1 SING N N 48 
DGB CAC HAC2 SING N N 49 
DGB CAD CAZ  SING N N 50 
DGB CAD HAD1 SING N N 51 
DGB CAD HAD2 SING N N 52 
DGB CAZ CAJ  DOUB Y N 53 
DGB CAZ CAM  SING Y N 54 
DGB CAJ CAH  SING Y N 55 
DGB CAJ HAJ  SING N N 56 
DGB CAH CAI  DOUB Y N 57 
DGB CAH HAH  SING N N 58 
DGB CAI NAV  SING Y N 59 
DGB CAI HAI  SING N N 60 
DGB NAV CAM  DOUB Y N 61 
DGB CAM HAM  SING N N 62 
# 
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 
DGB SMILES           ACDLabs              10.04 O=C(c1ccccc1)N3CCC(CCCCNC(=O)CCc2cccnc2)CC3                                                                                                                           
DGB InChI            InChI                1.02b InChI=1/C24H31N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-10,15,19-20H,4-5,7,11-14,16-18H2,(H,26,28)/f/h26H 
DGB InChIKey         InChI                1.02b UKQGSFUTDYQJST-HXTKINSTCL                                                                                                                                             
DGB SMILES_CANONICAL CACTVS               3.341 O=C(CCc1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3                                                                                                                           
DGB SMILES           CACTVS               3.341 O=C(CCc1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3                                                                                                                           
DGB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)CCc3cccnc3                                                                                                                         
DGB SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)CCc3cccnc3                                                                                                                         
# 
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 
DGB "SYSTEMATIC NAME" ACDLabs              10.04 N-{4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}-3-pyridin-3-ylpropanamide  
DGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-[1-(phenylcarbonyl)piperidin-4-yl]butyl]-3-pyridin-3-yl-propanamide 
# 
