data_PZP
#

_chem_comp.id                                   PZP
_chem_comp.name                                 "[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H11 N2 O5 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "pyridoximine-5'-phosphate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-04-23
_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                       246.157
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    PZP
_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       3MKJ
_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
PZP  P     P     P  0  1  N  N  N  5.449  18.037   9.254  -3.341  -0.044   0.033  P     PZP   1  
PZP  N1    N1    N  0  1  Y  N  N  4.644  21.315  14.570   1.883  -2.039  -0.012  N1    PZP   2  
PZP  C2    C2    C  0  1  Y  N  N  5.636  20.807  15.373   3.012  -1.361  -0.010  C2    PZP   3  
PZP  C3    C3    C  0  1  Y  N  N  6.657  20.073  14.739   3.007   0.027   0.006  C3    PZP   4  
PZP  O3    O3    O  0  1  N  N  N  7.635  19.557  15.539   4.173   0.721   0.008  O3    PZP   5  
PZP  C4    C4    C  0  1  Y  N  N  6.656  19.877  13.343   1.775   0.700   0.018  C4    PZP   6  
PZP  C5    C5    C  0  1  Y  N  N  5.635  20.418  12.569   0.604  -0.068   0.015  C5    PZP   7  
PZP  C6    C6    C  0  1  Y  N  N  4.614  21.139  13.220   0.706  -1.443  -0.001  C6    PZP   8  
PZP  O1P   O1P   O  0  1  N  N  N  4.432  16.925   9.288  -4.197  -1.402   0.154  O1P   PZP   9  
PZP  C2A   C2A   C  0  1  N  N  N  5.558  21.056  16.849   4.324  -2.101  -0.024  C2A   PZP  10  
PZP  O2P   O2P   O  0  1  N  N  N  6.851  17.684   9.697  -3.729   0.715  -1.333  O2P   PZP  11  
PZP  O3P   O3P   O  0  1  N  N  N  5.361  19.071   8.169  -3.640   0.833   1.187  O3P   PZP  12  
PZP  C4A   C4A   C  0  1  N  N  N  7.726  19.097  12.655   1.716   2.175   0.035  C4A   PZP  13  
PZP  N4A   N4A   N  0  1  N  N  N  7.529  17.878  12.279   2.809   2.866   0.040  N4A   PZP  14  
PZP  O4P   O4P   O  0  1  N  N  N  4.933  19.051  10.771  -1.770  -0.398   0.022  O4P   PZP  15  
PZP  C5A   C5A   C  0  1  N  N  N  5.539  20.199  11.005  -0.747   0.599   0.028  C5A   PZP  16  
PZP  HO3   HO3   H  0  1  N  N  N  8.265  19.086  15.006   4.507   0.932  -0.874  HO3   PZP  17  
PZP  H6    H6    H  0  1  N  N  N  3.801  21.555  12.644  -0.193  -2.042  -0.003  H6    PZP  18  
PZP  HO1P  HO1P  H  0  0  N  N  N  3.823  17.030   8.566  -5.154  -1.264   0.166  HO1P  PZP  19  
PZP  H2A   H2A   H  0  1  N  N  N  4.658  21.647  17.075   4.636  -2.268  -1.055  H2A   PZP  20  
PZP  H2AA  H2AA  H  0  0  N  N  N  5.508  20.094  17.381   5.080  -1.510   0.493  H2AA  PZP  21  
PZP  H2AB  H2AB  H  0  0  N  N  N  6.451  21.610  17.175   4.206  -3.060   0.480  H2AB  PZP  22  
PZP  HO2P  HO2P  H  0  0  N  N  N  7.479  18.193   9.198  -3.559   0.199  -2.132  HO2P  PZP  23  
PZP  H4A   H4A   H  0  1  N  N  N  8.683  19.561  12.468   0.759   2.677   0.044  H4A   PZP  24  
PZP  HN4A  HN4A  H  0  0  N  N  N  8.335  17.488  11.834   2.770   3.835   0.051  HN4A  PZP  25  
PZP  H5A   H5A   H  0  1  N  N  N  4.965  21.020  10.551  -0.842   1.211   0.925  H5A   PZP  26  
PZP  H5AA  H5AA  H  0  0  N  N  N  6.550  20.179  10.571  -0.850   1.230  -0.855  H5AA  PZP  27  
#   #
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
PZP  P    O1P   SING  N  N   1  
PZP  P    O2P   SING  N  N   2  
PZP  P    O3P   DOUB  N  N   3  
PZP  P    O4P   SING  N  N   4  
PZP  N1   C2    DOUB  Y  N   5  
PZP  N1   C6    SING  Y  N   6  
PZP  C2   C3    SING  Y  N   7  
PZP  C2   C2A   SING  N  N   8  
PZP  C3   O3    SING  N  N   9  
PZP  C3   C4    DOUB  Y  N  10  
PZP  C4   C5    SING  Y  N  11  
PZP  C4   C4A   SING  N  N  12  
PZP  C5   C6    DOUB  Y  N  13  
PZP  C5   C5A   SING  N  N  14  
PZP  C4A  N4A   DOUB  N  N  15  
PZP  O4P  C5A   SING  N  N  16  
PZP  O3   HO3   SING  N  N  17  
PZP  C6   H6    SING  N  N  18  
PZP  O1P  HO1P  SING  N  N  19  
PZP  C2A  H2A   SING  N  N  20  
PZP  C2A  H2AA  SING  N  N  21  
PZP  C2A  H2AB  SING  N  N  22  
PZP  O2P  HO2P  SING  N  N  23  
PZP  C4A  H4A   SING  N  N  24  
PZP  N4A  HN4A  SING  N  N  25  
PZP  C5A  H5A   SING  N  N  26  
PZP  C5A  H5AA  SING  N  N  27  
#   #
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
PZP  SMILES            ACDLabs               12.01  "O=P(O)(O)OCc1cnc(c(O)c1C=[N@H])C"  
PZP  SMILES_CANONICAL  CACTVS                3.370  "Cc1ncc(CO[P](O)(O)=O)c(C=N)c1O"  
PZP  SMILES            CACTVS                3.370  "Cc1ncc(CO[P](O)(O)=O)c(C=N)c1O"  
PZP  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "[H]/N=C/c1c(cnc(c1O)C)COP(=O)(O)O"  
PZP  SMILES            "OpenEye OEToolkits"  1.7.0  "Cc1c(c(c(cn1)COP(=O)(O)O)C=N)O"  
PZP  InChI             InChI                 1.03   "InChI=1S/C8H11N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h2-3,9,11H,4H2,1H3,(H2,12,13,14)/b9-2+"  
PZP  InChIKey          InChI                 1.03   CLOXDHRIVOURLQ-XNWCZRBMSA-N  
#   #
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
PZP  "SYSTEMATIC NAME"  ACDLabs               12.01  "{5-hydroxy-4-[(E)-iminomethyl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate"  
PZP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PZP  "Create component"      2010-04-23  PDBJ  
PZP  "Modify aromatic_flag"  2011-06-04  RCSB  
PZP  "Modify descriptor"     2011-06-04  RCSB  
PZP  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PZP
_pdbx_chem_comp_synonyms.name        "pyridoximine-5'-phosphate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
