data_5VW
#

_chem_comp.id                                   5VW
_chem_comp.name                                 "[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H20 N4 O7 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "FPI-1465, bound form"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-12-14
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       352.364
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5VW
_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       5FGZ
_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
5VW  OAL  O1   O  0  1  N  N  N  -34.789  17.777  -61.133   5.424   1.786   1.497  OAL  5VW   1  
5VW  SAI  S1   S  0  1  N  N  N  -35.027  16.385  -61.648   5.369   0.828   0.449  SAI  5VW   2  
5VW  OAJ  O2   O  0  1  N  N  N  -33.954  15.593  -61.073   5.896   1.524  -0.798  OAJ  5VW   3  
5VW  OAK  O3   O  0  1  N  N  N  -35.021  16.317  -63.124   6.024  -0.432   0.512  OAK  5VW   4  
5VW  OAH  O4   O  0  1  N  N  N  -36.351  15.773  -61.256   3.895   0.534   0.212  OAH  5VW   5  
5VW  NAG  N1   N  0  1  N  N  N  -37.525  15.585  -62.163   3.650  -0.582  -0.702  NAG  5VW   6  
5VW  CAE  C1   C  0  1  N  N  R  -38.222  14.299  -62.211   2.209  -0.807  -0.883  CAE  5VW   7  
5VW  CAF  C2   C  0  1  N  N  N  -39.170  14.083  -61.009   1.564   0.453  -1.463  CAF  5VW   8  
5VW  CB   C3   C  0  1  N  N  N  -39.133  12.781  -60.263   0.069   0.208  -1.682  CB   5VW   9  
5VW  CAD  C4   C  0  1  N  N  N  -37.295  13.262  -62.378   1.568  -1.128   0.471  CAD  5VW  10  
5VW  N    N2   N  0  1  N  N  N  -36.736  12.884  -61.106   0.113  -1.222   0.295  N    5VW  11  
5VW  CAP  C5   C  0  1  N  N  N  -35.458  13.251  -60.880  -0.559  -2.316   0.705  CAP  5VW  12  
5VW  OAQ  O5   O  0  1  N  N  N  -35.175  12.946  -59.722   0.047  -3.274   1.136  OAQ  5VW  13  
5VW  CA   C6   C  0  1  N  N  S  -37.753  12.240  -60.075  -0.596  -0.101  -0.337  CA   5VW  14  
5VW  C    C7   C  0  1  N  N  N  -37.939  10.801  -59.763  -2.038  -0.477  -0.562  C    5VW  15  
5VW  O    O6   O  0  1  N  N  N  -37.678   9.856  -60.482  -2.317  -1.565  -1.020  O    5VW  16  
5VW  NAN  N3   N  0  1  N  N  N  -38.425  10.612  -58.519  -3.018   0.395  -0.253  NAN  5VW  17  
5VW  OAR  O7   O  0  1  N  N  N  -38.930   9.107  -57.817  -4.373   0.041  -0.464  OAR  5VW  18  
5VW  CAS  C8   C  0  1  N  N  S  -38.077   8.534  -56.897  -5.304   1.060  -0.094  CAS  5VW  19  
5VW  CAW  C9   C  0  1  N  N  N  -38.636   8.668  -55.605  -6.618   0.899  -0.886  CAW  5VW  20  
5VW  CAV  C10  C  0  1  N  N  N  -38.305   7.482  -54.836  -7.705   0.660   0.185  CAV  5VW  21  
5VW  NAU  N4   N  0  1  N  N  N  -38.311   6.395  -55.793  -7.149   1.263   1.424  NAU  5VW  22  
5VW  CAT  C11  C  0  1  N  N  N  -37.997   7.019  -57.040  -5.707   0.905   1.388  CAT  5VW  23  
5VW  H23  H1   H  0  1  N  N  N  -37.204  15.773  -63.091   4.109  -1.420  -0.381  H23  5VW  24  
5VW  H4   H2   H  0  1  N  N  N  -38.865  14.318  -63.103   2.055  -1.643  -1.566  H4   5VW  25  
5VW  H5   H3   H  0  1  N  N  N  -38.948  14.876  -60.280   1.697   1.282  -0.768  H5   5VW  26  
5VW  H6   H4   H  0  1  N  N  N  -40.196  14.207  -61.385   2.035   0.698  -2.414  H6   5VW  27  
5VW  H7   H5   H  0  1  N  N  N  -39.585  12.935  -59.272  -0.386   1.098  -2.117  H7   5VW  28  
5VW  H8   H6   H  0  1  N  N  N  -39.723  12.042  -60.824  -0.066  -0.637  -2.357  H8   5VW  29  
5VW  H9   H7   H  0  1  N  N  N  -37.799  12.393  -62.826   1.954  -2.078   0.842  H9   5VW  30  
5VW  H10  H8   H  0  1  N  N  N  -36.487  13.601  -63.043   1.799  -0.335   1.182  H10  5VW  31  
5VW  H2   H10  H  0  1  N  N  N  -34.799  13.728  -61.590  -1.638  -2.339   0.650  H2   5VW  32  
5VW  H12  H13  H  0  1  N  N  N  -37.434  12.674  -59.116  -0.542   0.776   0.308  H12  5VW  33  
5VW  H13  H14  H  0  1  N  N  N  -38.502  11.424  -57.941  -2.796   1.265   0.113  H13  5VW  34  
5VW  H14  H15  H  0  1  N  N  N  -37.067   8.967  -56.945  -4.875   2.046  -0.270  H14  5VW  35  
5VW  H16  H16  H  0  1  N  N  N  -38.220   9.559  -55.111  -6.835   1.806  -1.449  H16  5VW  36  
5VW  H15  H17  H  0  1  N  N  N  -39.729   8.768  -55.682  -6.553   0.042  -1.556  H15  5VW  37  
5VW  H17  H18  H  0  1  N  N  N  -39.056   7.309  -54.051  -8.632   1.158  -0.097  H17  5VW  38  
5VW  H18  H19  H  0  1  N  N  N  -37.311   7.585  -54.376  -7.874  -0.408   0.323  H18  5VW  39  
5VW  HB6  H20  H  0  1  N  N  N  -39.211   5.962  -55.831  -7.596   0.881   2.244  HB6  5VW  40  
5VW  H22  H22  H  0  1  N  N  N  -38.714   6.687  -57.805  -5.562  -0.124   1.716  H22  5VW  41  
5VW  H21  H23  H  0  1  N  N  N  -36.979   6.735  -57.344  -5.131   1.588   2.012  H21  5VW  42  
5VW  H20  H24  H  0  1  N  N  N  -33.401  16.150  -60.538   6.833   1.757  -0.752  H20  5VW  43  
#   #
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
5VW  OAK  SAI  DOUB  N  N   1  
5VW  CAD  CAE  SING  N  N   2  
5VW  CAD  N    SING  N  N   3  
5VW  CAE  NAG  SING  N  N   4  
5VW  CAE  CAF  SING  N  N   5  
5VW  NAG  OAH  SING  N  N   6  
5VW  SAI  OAH  SING  N  N   7  
5VW  SAI  OAL  DOUB  N  N   8  
5VW  SAI  OAJ  SING  N  N   9  
5VW  N    CAP  SING  N  N  10  
5VW  N    CA   SING  N  N  11  
5VW  CAF  CB   SING  N  N  12  
5VW  CAP  OAQ  DOUB  N  N  13  
5VW  O    C    DOUB  N  N  14  
5VW  CB   CA   SING  N  N  15  
5VW  CA   C    SING  N  N  16  
5VW  C    NAN  SING  N  N  17  
5VW  NAN  OAR  SING  N  N  18  
5VW  OAR  CAS  SING  N  N  19  
5VW  CAT  CAS  SING  N  N  20  
5VW  CAT  NAU  SING  N  N  21  
5VW  CAS  CAW  SING  N  N  22  
5VW  NAU  CAV  SING  N  N  23  
5VW  CAW  CAV  SING  N  N  24  
5VW  NAG  H23  SING  N  N  25  
5VW  CAE  H4   SING  N  N  26  
5VW  CAF  H5   SING  N  N  27  
5VW  CAF  H6   SING  N  N  28  
5VW  CB   H7   SING  N  N  29  
5VW  CB   H8   SING  N  N  30  
5VW  CAD  H9   SING  N  N  31  
5VW  CAD  H10  SING  N  N  32  
5VW  CAP  H2   SING  N  N  33  
5VW  CA   H12  SING  N  N  34  
5VW  NAN  H13  SING  N  N  35  
5VW  CAS  H14  SING  N  N  36  
5VW  CAW  H16  SING  N  N  37  
5VW  CAW  H15  SING  N  N  38  
5VW  CAV  H17  SING  N  N  39  
5VW  CAV  H18  SING  N  N  40  
5VW  NAU  HB6  SING  N  N  41  
5VW  CAT  H22  SING  N  N  42  
5VW  CAT  H21  SING  N  N  43  
5VW  OAJ  H20  SING  N  N  44  
#   #
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
5VW  InChI             InChI                 1.03   "InChI=1S/C11H20N4O7S/c16-7-15-6-8(13-22-23(18,19)20)1-2-10(15)11(17)14-21-9-3-4-12-5-9/h7-10,12-13H,1-6H2,(H,14,17)(H,18,19,20)/t8-,9+,10+/m1/s1"  
5VW  InChIKey          InChI                 1.03   RTYOMSYVLRQWIH-UTLUCORTSA-N  
5VW  SMILES_CANONICAL  CACTVS                3.385  "O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NO[C@H]2CCNC2"  
5VW  SMILES            CACTVS                3.385  "O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NO[CH]2CCNC2"  
5VW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NO[C@H]2CCNC2"  
5VW  SMILES            "OpenEye OEToolkits"  2.0.4  "C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NOC2CCNC2"  
#
_pdbx_chem_comp_identifier.comp_id          5VW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.4
_pdbx_chem_comp_identifier.identifier       "[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5VW  "Create component"    2015-12-14  RCSB  
5VW  "Other modification"  2015-12-23  RCSB  
5VW  "Create component"    2015-12-30  RCSB  
5VW  "Initial release"     2016-01-20  RCSB  
5VW  "Modify synonyms"     2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     5VW
_pdbx_chem_comp_synonyms.name        "FPI-1465, bound form"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
