data_DGB
#

_chem_comp.id                                   DGB
_chem_comp.name                                 "(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H29 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                   2021-03-01
_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                       391.506
_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       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2G97
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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  OAA   OAA   O  0  1  N  N  N   2.503   97.671  17.164   -4.329  -0.900   1.651  OAA   DGB   1  
DGB  OAB   OAB   O  0  1  N  N  N  -5.957  103.053  13.135    7.398   1.584  -0.626  OAB   DGB   2  
DGB  CAC   CAC   C  0  1  N  N  N   4.310   98.154  15.916   -5.818  -0.057   0.076  CAC   DGB   3  
DGB  CAD   CAD   C  0  1  N  N  N   4.912   97.568  14.815   -6.867  -0.713   0.612  CAD   DGB   4  
DGB  CAE   CAE   C  0  1  Y  N  N  -4.377  104.269   8.461    7.644  -3.374  -0.422  CAE   DGB   5  
DGB  CAF   CAF   C  0  1  Y  N  N  -3.485  103.421   9.110    7.209  -2.833   0.775  CAF   DGB   6  
DGB  CAG   CAG   C  0  1  Y  N  N  -5.460  104.804   9.156    7.748  -2.580  -1.550  CAG   DGB   7  
DGB  CAH   CAH   C  0  1  Y  N  N   8.217   96.581  13.501  -10.540  -1.087  -0.042  CAH   DGB   8  
DGB  CAI   CAI   C  0  1  Y  N  N   9.044   97.157  14.460  -10.650  -0.271  -1.153  CAI   DGB   9  
DGB  CAJ   CAJ   C  0  1  Y  N  N   6.841   96.772  13.591   -9.305  -1.251   0.560  CAJ   DGB  10  
DGB  CAK   CAK   C  0  1  Y  N  N  -3.674  103.115  10.456    6.877  -1.496   0.850  CAK   DGB  11  
DGB  CAL   CAL   C  0  1  Y  N  N  -5.653  104.497  10.498    7.419  -1.241  -1.488  CAL   DGB  12  
DGB  CAM   CAM   C  0  1  Y  N  N   7.200   98.040  15.564   -8.401   0.232  -1.112  CAM   DGB  13  
DGB  CAN   CAN   C  0  1  N  N  N   1.884  101.221  14.514   -1.105   1.164  -0.061  CAN   DGB  14  
DGB  CAO   CAO   C  0  1  N  N  N   0.366  101.273  14.731    0.286   1.020   0.561  CAO   DGB  15  
DGB  CAP   CAP   C  0  1  N  N  N   2.440   99.816  14.267   -2.108   0.324   0.732  CAP   DGB  16  
DGB  CAQ   CAQ   C  0  1  N  N  N  -0.032  102.624  15.334    1.289   1.860  -0.232  CAQ   DGB  17  
DGB  CAR   CAR   C  0  1  N  N  N  -2.606  102.552  15.310    3.657   2.652  -0.325  CAR   DGB  18  
DGB  CAS   CAS   C  0  1  N  N  N  -1.360  103.428  13.314    3.156   0.270   0.246  CAS   DGB  19  
DGB  CAT   CAT   C  0  1  N  N  N  -3.858  103.336  14.896    5.039   2.532   0.324  CAT   DGB  20  
DGB  CAU   CAU   C  0  1  N  N  N  -2.592  104.232  12.891    4.533   0.123   0.901  CAU   DGB  21  
DGB  NAV   NAV   N  0  1  Y  N  N   8.511   97.867  15.441   -9.598   0.354  -1.647  NAV   DGB  22  
DGB  NAW   NAW   N  0  1  N  N  N   2.099   98.968  15.426   -3.439   0.461   0.136  NAW   DGB  23  
DGB  CAX   CAX   C  0  1  N  N  N   2.928   98.247  16.159   -4.488  -0.194   0.672  CAX   DGB  24  
DGB  CAY   CAY   C  0  1  N  N  N  -4.880  103.403  12.654    6.624   0.744  -0.210  CAY   DGB  25  
DGB  CAZ   CAZ   C  0  1  Y  N  N   6.305   97.507  14.648   -8.205  -0.575   0.013  CAZ   DGB  26  
DGB  CBA   CBA   C  0  1  Y  N  N  -4.752  103.654  11.149    6.979  -0.689  -0.284  CBA   DGB  27  
DGB  CBB   CBB   C  0  1  N  N  N  -1.334  103.264  14.836    2.679   1.717   0.391  CBB   DGB  28  
DGB  NBC   NBC   N  0  1  N  N  N  -3.820  103.610  13.439    5.443   1.119   0.319  NBC   DGB  29  
DGB  HAC   HAC   H  0  1  N  N  N   4.966   98.581  16.660   -5.958   0.565  -0.795  HAC   DGB  30  
DGB  HAD   HAD   H  0  1  N  N  N   4.282   97.139  14.050   -6.727  -1.339   1.480  HAD   DGB  31  
DGB  HAE   HAE   H  0  1  N  N  N  -4.230  104.512   7.419    7.907  -4.420  -0.475  HAE   DGB  32  
DGB  HAF   HAF   H  0  1  N  N  N  -2.648  103.001   8.572    7.129  -3.458   1.651  HAF   DGB  33  
DGB  HAG   HAG   H  0  1  N  N  N  -6.153  105.460   8.650    8.089  -3.008  -2.481  HAG   DGB  34  
DGB  HAH   HAH   H  0  1  N  N  N   8.637   95.994  12.698  -11.410  -1.589   0.355  HAH   DGB  35  
DGB  HAI   HAI   H  0  1  N  N  N  10.114   97.025  14.404  -11.613  -0.142  -1.624  HAI   DGB  36  
DGB  HAJ   HAJ   H  0  1  N  N  N   6.188   96.350  12.841   -9.191  -1.882   1.429  HAJ   DGB  37  
DGB  HAK   HAK   H  0  1  N  N  N  -2.982  102.458  10.962    6.537  -1.075   1.785  HAK   DGB  38  
DGB  HAL   HAL   H  0  1  N  N  N  -6.496  104.909  11.034    7.501  -0.622  -2.369  HAL   DGB  39  
DGB  HAM   HAM   H  0  1  N  N  N   6.821   98.611  16.399   -7.564   0.759  -1.546  HAM   DGB  40  
DGB  HAN   HAN   H  0  1  N  N  N   2.129  101.846  13.642   -1.408   2.210  -0.037  HAN   DGB  41  
DGB  HANA  HANA  H  0  0  N  N  N   2.374  101.632  15.409   -1.077   0.817  -1.094  HANA  DGB  42  
DGB  HAO   HAO   H  0  1  N  N  N  -0.145  101.141  13.766    0.259   1.367   1.594  HAO   DGB  43  
DGB  HAOA  HAOA  H  0  0  N  N  N   0.068  100.466  15.417    0.589  -0.026   0.537  HAOA  DGB  44  
DGB  HAP   HAP   H  0  1  N  N  N   1.993   99.395  13.355   -1.805  -0.723   0.708  HAP   DGB  45  
DGB  HAPA  HAPA  H  0  0  N  N  N   3.533   99.864  14.151   -2.135   0.670   1.765  HAPA  DGB  46  
DGB  HAQ   HAQ   H  0  1  N  N  N  -0.128  102.485  16.421    1.316   1.514  -1.265  HAQ   DGB  47  
DGB  HAQA  HAQA  H  0  0  N  N  N   0.784  103.331  15.125    0.986   2.907  -0.208  HAQA  DGB  48  
DGB  HAR   HAR   H  0  1  N  N  N  -2.582  102.464  16.406    3.304   3.680  -0.241  HAR   DGB  49  
DGB  HARA  HARA  H  0  0  N  N  N  -2.645  101.548  14.862    3.723   2.374  -1.377  HARA  DGB  50  
DGB  HAS   HAS   H  0  1  N  N  N  -1.394  102.435  12.842    3.227   0.014  -0.812  HAS   DGB  51  
DGB  HASA  HASA  H  0  0  N  N  N  -0.452  103.957  12.990    2.447  -0.397   0.735  HASA  DGB  52  
DGB  HAT   HAT   H  0  1  N  N  N  -4.754  102.744  15.133    5.761   3.120  -0.243  HAT   DGB  53  
DGB  HATA  HATA  H  0  0  N  N  N  -3.891  104.288  15.446    4.995   2.895   1.350  HATA  DGB  54  
DGB  HAU   HAU   H  0  1  N  N  N  -2.504  105.260  13.272    4.447   0.290   1.974  HAU   DGB  55  
DGB  HAUA  HAUA  H  0  0  N  N  N  -2.654  104.252  11.793    4.921  -0.879   0.715  HAUA  DGB  56  
DGB  HNAW  HNAW  H  0  0  N  N  N   1.134   98.936  15.685   -3.565   1.023  -0.644  HNAW  DGB  57  
DGB  HBB   HBB   H  0  1  N  N  N  -1.366  104.278  15.261    2.632   1.980   1.447  HBB   DGB  58  
#   #
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  OAA  CAX   DOUB  N  N   1  
DGB  OAB  CAY   DOUB  N  N   2  
DGB  CAC  CAD   DOUB  N  E   3  
DGB  CAC  CAX   SING  N  N   4  
DGB  CAD  CAZ   SING  N  N   5  
DGB  CAE  CAF   DOUB  Y  N   6  
DGB  CAE  CAG   SING  Y  N   7  
DGB  CAF  CAK   SING  Y  N   8  
DGB  CAG  CAL   DOUB  Y  N   9  
DGB  CAH  CAI   DOUB  Y  N  10  
DGB  CAH  CAJ   SING  Y  N  11  
DGB  CAI  NAV   SING  Y  N  12  
DGB  CAJ  CAZ   DOUB  Y  N  13  
DGB  CAK  CBA   DOUB  Y  N  14  
DGB  CAL  CBA   SING  Y  N  15  
DGB  CAM  NAV   DOUB  Y  N  16  
DGB  CAM  CAZ   SING  Y  N  17  
DGB  CAN  CAO   SING  N  N  18  
DGB  CAN  CAP   SING  N  N  19  
DGB  CAO  CAQ   SING  N  N  20  
DGB  CAP  NAW   SING  N  N  21  
DGB  CAQ  CBB   SING  N  N  22  
DGB  CAR  CAT   SING  N  N  23  
DGB  CAR  CBB   SING  N  N  24  
DGB  CAS  CAU   SING  N  N  25  
DGB  CAS  CBB   SING  N  N  26  
DGB  CAT  NBC   SING  N  N  27  
DGB  CAU  NBC   SING  N  N  28  
DGB  NAW  CAX   SING  N  N  29  
DGB  CAY  CBA   SING  N  N  30  
DGB  CAY  NBC   SING  N  N  31  
DGB  CAC  HAC   SING  N  N  32  
DGB  CAD  HAD   SING  N  N  33  
DGB  CAE  HAE   SING  N  N  34  
DGB  CAF  HAF   SING  N  N  35  
DGB  CAG  HAG   SING  N  N  36  
DGB  CAH  HAH   SING  N  N  37  
DGB  CAI  HAI   SING  N  N  38  
DGB  CAJ  HAJ   SING  N  N  39  
DGB  CAK  HAK   SING  N  N  40  
DGB  CAL  HAL   SING  N  N  41  
DGB  CAM  HAM   SING  N  N  42  
DGB  CAN  HAN   SING  N  N  43  
DGB  CAN  HANA  SING  N  N  44  
DGB  CAO  HAO   SING  N  N  45  
DGB  CAO  HAOA  SING  N  N  46  
DGB  CAP  HAP   SING  N  N  47  
DGB  CAP  HAPA  SING  N  N  48  
DGB  CAQ  HAQ   SING  N  N  49  
DGB  CAQ  HAQA  SING  N  N  50  
DGB  CAR  HAR   SING  N  N  51  
DGB  CAR  HARA  SING  N  N  52  
DGB  CAS  HAS   SING  N  N  53  
DGB  CAS  HASA  SING  N  N  54  
DGB  CAT  HAT   SING  N  N  55  
DGB  CAT  HATA  SING  N  N  56  
DGB  CAU  HAU   SING  N  N  57  
DGB  CAU  HAUA  SING  N  N  58  
DGB  NAW  HNAW  SING  N  N  59  
DGB  CBB  HBB   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
DGB  SMILES            ACDLabs               12.01  "O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3"  
DGB  InChI             InChI                 1.03   "InChI=1S/C24H29N3O2/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/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+"  
DGB  InChIKey          InChI                 1.03   KPBNHDGDUADAGP-VAWYXSNFSA-N  
DGB  SMILES_CANONICAL  CACTVS                3.385  "O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3"  
DGB  SMILES            CACTVS                3.385  "O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)C=Cc3cccnc3"  
DGB  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)/C=C/c3cccnc3"  
DGB  SMILES            "OpenEye OEToolkits"  1.7.6  "c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3cccnc3"  
#   #
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               12.01  "(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide"  
DGB  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(E)-N-[4-[1-(phenylcarbonyl)piperidin-4-yl]butyl]-3-pyridin-3-yl-prop-2-enamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DGB  "Create component"    2006-03-09  RCSB  
DGB  "Modify descriptor"   2011-06-04  RCSB  
DGB  "Modify name"         2016-10-31  PDBJ  
DGB  "Modify value order"  2016-10-31  PDBJ  
DGB  "Other modification"  2016-10-31  PDBJ  
DGB  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DGB
_pdbx_chem_comp_synonyms.name        FK-866
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
