data_PVK
#

_chem_comp.id                                   PVK
_chem_comp.name                                 "(S)-1-(2'-Amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]-pyrimidine-2,4(1H,3H)-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H11 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-28
_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                       241.201
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PVK
_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       6YK5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
PVK  C2   C1   C  0  1  N  N  N  -22.922  15.062  -22.580  -0.523  -1.574   0.382  C2   PVK   1  
PVK  C4   C2   C  0  1  N  N  N  -20.884  13.826  -22.408  -1.041   0.722   0.294  C4   PVK   2  
PVK  N1   N1   N  0  1  N  N  N  -22.970  15.065  -21.205  -1.794  -1.897   0.078  N1   PVK   3  
PVK  C6   C3   C  0  1  N  N  N  -19.738  13.154  -20.510  -3.076   1.723  -0.174  C6   PVK   4  
PVK  C5   C4   C  0  1  N  N  N  -20.911  13.865  -21.094  -2.324   0.424  -0.014  C5   PVK   5  
PVK  C1   C5   C  0  1  N  N  N  -21.999  14.504  -20.399  -2.712  -0.929  -0.125  C1   PVK   6  
PVK  C3   C6   C  0  1  N  N  N  -19.693  13.057  -22.883  -0.918   2.226   0.344  C3   PVK   7  
PVK  C7   C7   C  0  1  N  N  N  -21.846  14.358  -24.634   1.249   0.033   0.823  C7   PVK   8  
PVK  C8   C8   C  0  1  N  N  S  -22.979  13.413  -25.149   2.064   0.164  -0.465  C8   PVK   9  
PVK  C9   C9   C  0  1  N  N  N  -23.250  13.648  -26.635   3.516   0.372  -0.121  C9   PVK  10  
PVK  N2   N2   N  0  1  N  N  N  -21.850  14.395  -23.198  -0.142  -0.287   0.491  N2   PVK  11  
PVK  N4   N3   N  0  1  N  N  N  -22.667  11.988  -24.905   1.919  -1.060  -1.263  N4   PVK  12  
PVK  O1   O1   O  0  1  N  N  N  -22.130  14.581  -19.180  -3.862  -1.220  -0.401  O1   PVK  13  
PVK  O2   O2   O  0  1  N  N  N  -23.781  15.616  -23.261   0.291  -2.457   0.566  O2   PVK  14  
PVK  O3   O3   O  0  1  N  N  N  -23.156  12.675  -27.417   4.288  -0.557  -0.171  O3   PVK  15  
PVK  O4   O4   O  0  1  N  N  N  -23.586  14.804  -26.975   3.954   1.588   0.240  O4   PVK  16  
PVK  O5   O5   O  0  1  N  N  N  -19.087  12.587  -21.663  -2.071   2.740  -0.348  O5   PVK  17  
PVK  H1   H1   H  0  1  N  N  N  -23.755  15.499  -20.763  -2.051  -2.830   0.004  H1   PVK  18  
PVK  H2   H2   H  0  1  N  N  N  -20.061  12.367  -19.813  -3.722   1.678  -1.051  H2   PVK  19  
PVK  H3   H3   H  0  1  N  N  N  -19.998  12.214  -23.521  -0.917   2.569   1.379  H3   PVK  20  
PVK  H4   H4   H  0  1  N  N  N  -20.873  13.985  -24.986   1.668  -0.764   1.438  H4   PVK  21  
PVK  H5   H5   H  0  1  N  N  N  -22.013  15.373  -25.025   1.284   0.973   1.373  H5   PVK  22  
PVK  H6   H6   H  0  1  N  N  N  -23.895  13.667  -24.596   1.701   1.017  -1.039  H6   PVK  23  
PVK  H7   H7   H  0  1  N  N  N  -22.492  11.847  -23.931   2.396  -0.973  -2.148  H7   PVK  24  
PVK  H8   H8   H  0  1  N  N  N  -23.442  11.424  -25.189   2.249  -1.865  -0.753  H8   PVK  25  
PVK  H10  H10  H  0  1  N  N  N  -23.756  14.823  -27.910   4.893   1.672   0.451  H10  PVK  26  
PVK  H9   H9   H  0  1  N  N  N  -19.072  13.856  -19.987  -3.668   1.927   0.719  H9   PVK  27  
PVK  H11  H11  H  0  1  N  N  N  -19.002  13.707  -23.440  -0.004   2.545  -0.158  H11  PVK  28  
#   #
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
PVK  O3  C9   DOUB  N  N   1  
PVK  O4  C9   SING  N  N   2  
PVK  C9  C8   SING  N  N   3  
PVK  C8  N4   SING  N  N   4  
PVK  C8  C7   SING  N  N   5  
PVK  C7  N2   SING  N  N   6  
PVK  O2  C2   DOUB  N  N   7  
PVK  N2  C2   SING  N  N   8  
PVK  N2  C4   SING  N  N   9  
PVK  C3  C4   SING  N  N  10  
PVK  C3  O5   SING  N  N  11  
PVK  C2  N1   SING  N  N  12  
PVK  C4  C5   DOUB  N  N  13  
PVK  O5  C6   SING  N  N  14  
PVK  N1  C1   SING  N  N  15  
PVK  C5  C6   SING  N  N  16  
PVK  C5  C1   SING  N  N  17  
PVK  C1  O1   DOUB  N  N  18  
PVK  N1  H1   SING  N  N  19  
PVK  C6  H2   SING  N  N  20  
PVK  C3  H3   SING  N  N  21  
PVK  C7  H4   SING  N  N  22  
PVK  C7  H5   SING  N  N  23  
PVK  C8  H6   SING  N  N  24  
PVK  N4  H7   SING  N  N  25  
PVK  N4  H8   SING  N  N  26  
PVK  O4  H10  SING  N  N  27  
PVK  C6  H9   SING  N  N  28  
PVK  C3  H11  SING  N  N  29  
#   #
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
PVK  InChI             InChI                 1.03   "InChI=1S/C9H11N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1"  
PVK  InChIKey          InChI                 1.03   IFUIGRBRINDTIJ-YFKPBYRVSA-N  
PVK  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](CN1C(=O)NC(=O)C2=C1COC2)C(O)=O"  
PVK  SMILES            CACTVS                3.385  "N[CH](CN1C(=O)NC(=O)C2=C1COC2)C(O)=O"  
PVK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1C2=C(CO1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N"  
PVK  SMILES            "OpenEye OEToolkits"  2.0.7  "C1C2=C(CO1)N(C(=O)NC2=O)CC(C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          PVK
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrofuro[3,4-d]pyrimidin-1-yl]propanoic 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
PVK  "Create component"  2020-04-28  PDBE  
PVK  "Initial release"   2020-06-03  RCSB  
PVK  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PVK
_pdbx_chem_comp_synonyms.name        "(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
