data_9TB
#

_chem_comp.id                                   9TB
_chem_comp.name                                 "(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H24 F N3 O8"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        CFBzOG
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-07-10
_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                       441.408
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9TB
_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       5OF0
_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
9TB  OAA  O1   O  0  1  N  N  N  13.796  48.731  40.771    7.865   1.099  -3.011  OAA  9TB   1  
9TB  CAW  C1   C  0  1  N  N  N  13.861  47.518  40.489    7.199   1.688  -2.006  CAW  9TB   2  
9TB  OAF  O2   O  0  1  N  N  N  13.057  46.900  39.743    7.300   2.879  -1.830  OAF  9TB   3  
9TB  CAP  C2   C  0  1  N  N  N  15.061  46.755  41.057    6.325   0.863  -1.096  CAP  9TB   4  
9TB  CAS  C3   C  0  1  N  N  N  14.814  45.253  41.278    5.686   1.770  -0.043  CAS  9TB   5  
9TB  CBE  C4   C  0  1  N  N  S  16.168  44.551  41.609    4.799   0.933   0.881  CBE  9TB   6  
9TB  CAY  C5   C  0  1  N  N  N  17.103  44.613  40.381    4.267   1.803   1.990  CAY  9TB   7  
9TB  OAH  O3   O  0  1  N  N  N  17.992  45.518  40.305    5.117   2.418   2.827  OAH  9TB   8  
9TB  OAC  O4   O  0  1  N  N  N  16.911  43.744  39.512    3.075   1.946   2.127  OAC  9TB   9  
9TB  NAV  N1   N  0  1  N  N  N  16.868  45.186  42.725    3.679   0.380   0.114  NAV  9TB  10  
9TB  CBA  C6   C  0  1  N  N  N  18.093  44.800  43.069    3.069  -0.747   0.530  CBA  9TB  11  
9TB  OAE  O5   O  0  1  N  N  N  18.514  43.704  42.695    3.447  -1.305   1.541  OAE  9TB  12  
9TB  N    N2   N  0  1  N  N  N  18.733  45.593  43.928    2.039  -1.255  -0.176  N    9TB  13  
9TB  CA   C7   C  0  1  N  N  S  20.009  45.228  44.564    1.375  -2.480   0.276  CA   9TB  14  
9TB  C    C8   C  0  1  N  N  N  20.086  45.874  45.960    2.130  -3.679  -0.237  C    9TB  15  
9TB  OXT  O6   O  0  1  N  N  N  20.571  45.125  46.811    1.702  -4.917   0.055  OXT  9TB  16  
9TB  O    O7   O  0  1  N  N  N  19.639  47.042  46.134    3.121  -3.526  -0.911  O    9TB  17  
9TB  CB   C9   C  0  1  N  N  N  21.201  45.528  43.602   -0.058  -2.512  -0.260  CB   9TB  18  
9TB  CAN  C10  C  0  1  N  N  N  22.163  46.542  44.185   -0.859  -1.365   0.359  CAN  9TB  19  
9TB  CAO  C11  C  0  1  N  N  N  22.093  47.899  43.491   -2.292  -1.396  -0.177  CAO  9TB  20  
9TB  CAZ  C12  C  0  1  N  N  N  23.188  48.690  44.196   -3.082  -0.267   0.433  CAZ  9TB  21  
9TB  OAD  O8   O  0  1  N  N  N  24.370  48.431  43.928   -2.551   0.489   1.219  OAD  9TB  22  
9TB  NAT  N3   N  0  1  N  N  N  22.775  49.595  45.141   -4.378  -0.097   0.105  NAT  9TB  23  
9TB  CAQ  C13  C  0  1  N  N  N  23.761  50.328  45.979   -5.145   1.001   0.698  CAQ  9TB  24  
9TB  CBC  C14  C  0  1  Y  N  N  23.608  50.044  47.356   -6.556   0.970   0.170  CBC  9TB  25  
9TB  CAL  C15  C  0  1  Y  N  N  23.819  51.056  48.242   -6.879   1.666  -0.981  CAL  9TB  26  
9TB  CAJ  C16  C  0  1  Y  N  N  23.736  50.901  49.633   -8.172   1.638  -1.466  CAJ  9TB  27  
9TB  CBB  C17  C  0  1  Y  N  N  23.405  49.674  50.188   -9.146   0.913  -0.800  CBB  9TB  28  
9TB  FAI  F1   F  0  1  N  N  N  23.293  49.557  51.601  -10.410   0.885  -1.273  FAI  9TB  29  
9TB  CAK  C18  C  0  1  Y  N  N  23.180  48.605  49.298   -8.821   0.216   0.352  CAK  9TB  30  
9TB  CAM  C19  C  0  1  Y  N  N  23.298  48.771  47.906   -7.526   0.242   0.833  CAM  9TB  31  
9TB  H1   H1   H  0  1  N  N  N  13.045  49.118  40.336    8.413   1.669  -3.568  H1   9TB  32  
9TB  H2   H2   H  0  1  N  N  N  15.902  46.866  40.356    5.543   0.380  -1.683  H2   9TB  33  
9TB  H3   H3   H  0  1  N  N  N  15.328  47.205  42.024    6.930   0.103  -0.602  H3   9TB  34  
9TB  H4   H4   H  0  1  N  N  N  14.114  45.115  42.115    6.467   2.253   0.544  H4   9TB  35  
9TB  H5   H5   H  0  1  N  N  N  14.385  44.813  40.366    5.080   2.530  -0.537  H5   9TB  36  
9TB  H6   H6   H  0  1  N  N  N  15.966  43.496  41.847    5.384   0.118   1.307  H6   9TB  37  
9TB  H7   H7   H  0  1  N  N  N  18.474  45.422  39.492    4.728   2.965   3.524  H7   9TB  38  
9TB  H8   H8   H  0  1  N  N  N  16.420  45.920  43.236    3.378   0.826  -0.693  H8   9TB  39  
9TB  H9   H9   H  0  1  N  N  N  18.326  46.479  44.151    1.737  -0.809  -0.983  H9   9TB  40  
9TB  H10  H10  H  0  1  N  N  N  20.001  44.139  44.720    1.356  -2.502   1.366  H10  9TB  41  
9TB  H11  H11  H  0  1  N  N  N  20.566  45.559  47.656    2.219  -5.655  -0.296  H11  9TB  42  
9TB  H12  H12  H  0  1  N  N  N  20.802  45.921  42.655   -0.042  -2.400  -1.344  H12  9TB  43  
9TB  H13  H13  H  0  1  N  N  N  21.746  44.592  43.410   -0.522  -3.462   0.001  H13  9TB  44  
9TB  H14  H14  H  0  1  N  N  N  23.186  46.151  44.087   -0.875  -1.476   1.444  H14  9TB  45  
9TB  H15  H15  H  0  1  N  N  N  21.924  46.680  45.250   -0.394  -0.414   0.098  H15  9TB  46  
9TB  H16  H16  H  0  1  N  N  N  22.301  47.806  42.415   -2.277  -1.285  -1.261  H16  9TB  47  
9TB  H17  H17  H  0  1  N  N  N  21.109  48.368  43.635   -2.757  -2.347   0.084  H17  9TB  48  
9TB  H18  H18  H  0  1  N  N  N  21.798  49.764  45.268   -4.802  -0.701  -0.524  H18  9TB  49  
9TB  H19  H19  H  0  1  N  N  N  24.775  50.038  45.668   -5.160   0.890   1.782  H19  9TB  50  
9TB  H20  H20  H  0  1  N  N  N  23.625  51.408  45.823   -4.680   1.952   0.437  H20  9TB  51  
9TB  H21  H21  H  0  1  N  N  N  24.064  52.033  47.852   -6.119   2.231  -1.500  H21  9TB  52  
9TB  H22  H22  H  0  1  N  N  N  23.932  51.745  50.278   -8.424   2.182  -2.364  H22  9TB  53  
9TB  H23  H23  H  0  1  N  N  N  22.911  47.637  49.693   -9.580  -0.350   0.873  H23  9TB  54  
9TB  H24  H24  H  0  1  N  N  N  23.152  47.925  47.251   -7.272  -0.305   1.729  H24  9TB  55  
#   #
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
9TB  OAC  CAY  DOUB  N  N   1  
9TB  OAF  CAW  DOUB  N  N   2  
9TB  OAH  CAY  SING  N  N   3  
9TB  CAY  CBE  SING  N  N   4  
9TB  CAW  OAA  SING  N  N   5  
9TB  CAW  CAP  SING  N  N   6  
9TB  CAP  CAS  SING  N  N   7  
9TB  CAS  CBE  SING  N  N   8  
9TB  CBE  NAV  SING  N  N   9  
9TB  OAE  CBA  DOUB  N  N  10  
9TB  NAV  CBA  SING  N  N  11  
9TB  CBA  N    SING  N  N  12  
9TB  CAO  CAN  SING  N  N  13  
9TB  CAO  CAZ  SING  N  N  14  
9TB  CB   CAN  SING  N  N  15  
9TB  CB   CA   SING  N  N  16  
9TB  N    CA   SING  N  N  17  
9TB  OAD  CAZ  DOUB  N  N  18  
9TB  CAZ  NAT  SING  N  N  19  
9TB  CA   C    SING  N  N  20  
9TB  NAT  CAQ  SING  N  N  21  
9TB  C    O    DOUB  N  N  22  
9TB  C    OXT  SING  N  N  23  
9TB  CAQ  CBC  SING  N  N  24  
9TB  CBC  CAM  DOUB  Y  N  25  
9TB  CBC  CAL  SING  Y  N  26  
9TB  CAM  CAK  SING  Y  N  27  
9TB  CAL  CAJ  DOUB  Y  N  28  
9TB  CAK  CBB  DOUB  Y  N  29  
9TB  CAJ  CBB  SING  Y  N  30  
9TB  CBB  FAI  SING  N  N  31  
9TB  OAA  H1   SING  N  N  32  
9TB  CAP  H2   SING  N  N  33  
9TB  CAP  H3   SING  N  N  34  
9TB  CAS  H4   SING  N  N  35  
9TB  CAS  H5   SING  N  N  36  
9TB  CBE  H6   SING  N  N  37  
9TB  OAH  H7   SING  N  N  38  
9TB  NAV  H8   SING  N  N  39  
9TB  N    H9   SING  N  N  40  
9TB  CA   H10  SING  N  N  41  
9TB  OXT  H11  SING  N  N  42  
9TB  CB   H12  SING  N  N  43  
9TB  CB   H13  SING  N  N  44  
9TB  CAN  H14  SING  N  N  45  
9TB  CAN  H15  SING  N  N  46  
9TB  CAO  H16  SING  N  N  47  
9TB  CAO  H17  SING  N  N  48  
9TB  NAT  H18  SING  N  N  49  
9TB  CAQ  H19  SING  N  N  50  
9TB  CAQ  H20  SING  N  N  51  
9TB  CAL  H21  SING  N  N  52  
9TB  CAJ  H22  SING  N  N  53  
9TB  CAK  H23  SING  N  N  54  
9TB  CAM  H24  SING  N  N  55  
#   #
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
9TB  InChI             InChI                 1.03   "InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)10-21-15(24)3-1-2-13(17(27)28)22-19(31)23-14(18(29)30)8-9-16(25)26/h4-7,13-14H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1"  
9TB  InChIKey          InChI                 1.03   ZCBCSGACSCSXNO-KBPBESRZSA-N  
9TB  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NCc1ccc(F)cc1)C(O)=O)C(O)=O"  
9TB  SMILES            CACTVS                3.385  "OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)NCc1ccc(F)cc1)C(O)=O)C(O)=O"  
9TB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1CNC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F"  
9TB  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(ccc1CNC(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F"  
#
_pdbx_chem_comp_identifier.comp_id          9TB
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9TB  "Create component"  2017-07-10  EBI   
9TB  "Initial release"   2018-08-01  RCSB  
9TB  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     9TB
_pdbx_chem_comp_synonyms.name        CFBzOG
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
