data_HH2
#

_chem_comp.id                                   HH2
_chem_comp.name                                 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H9 N5 O8 P2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "[PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-12-21
_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                       353.123
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HH2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1AD4
_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
HH2  N1    N1    N  0  1  Y  N  N  32.965   8.661  39.902  -0.909   0.033   2.323  N1    HH2   1  
HH2  C2    C2    C  0  1  Y  N  N  32.825   8.638  41.218  -0.077   0.017   1.301  C2    HH2   2  
HH2  C3    C3    C  0  1  Y  N  N  33.833   7.960  42.115   1.297  -0.019   1.511  C3    HH2   3  
HH2  N4    N4    N  0  1  Y  N  N  34.999   7.384  41.413   1.792  -0.037   2.732  N4    HH2   4  
HH2  N5    N5    N  0  1  Y  N  N  36.168   6.953  39.413   1.430  -0.038   5.042  N5    HH2   5  
HH2  C6    C6    C  0  1  Y  N  N  36.296   7.049  38.032   0.623  -0.021   6.074  C6    HH2   6  
HH2  N6    N6    N  0  1  N  N  N  37.461   6.485  37.552   1.170  -0.040   7.331  N6    HH2   7  
HH2  N7    N7    N  0  1  Y  N  N  35.380   7.647  37.264  -0.734   0.007   5.957  N7    HH2   8  
HH2  C8    C8    C  0  1  Y  N  N  34.308   8.172  37.858  -1.316   0.031   4.735  C8    HH2   9  
HH2  O8    O8    O  0  1  N  N  N  33.411   8.830  37.089  -2.527   0.062   4.613  O8    HH2  10  
HH2  C9    C9    C  0  1  Y  N  N  34.103   8.088  39.236  -0.430   0.015   3.559  C9    HH2  11  
HH2  C10   C10   C  0  1  Y  N  N  35.054   7.480  40.041   0.965  -0.021   3.779  C10   HH2  12  
HH2  C11   C11   C  0  1  N  N  N  31.621   9.326  41.797  -0.618   0.038  -0.104  C11   HH2  13  
HH2  O4    O4    O  0  1  N  N  N  31.669   9.282  43.220   0.466   0.014  -1.033  O4    HH2  14  
HH2  P1    P1    P  0  1  N  N  S  30.345   9.353  44.155  -0.181   0.038  -2.507  P1    HH2  15  
HH2  O1P   O1P   O  0  1  N  N  N  29.576  10.581  43.825  -0.987   1.268  -2.672  O1P   HH2  16  
HH2  O2P   O2P   O  0  1  N  N  N  30.748   9.220  45.580  -1.125  -1.251  -2.699  O2P   HH2  17  
HH2  O3P   O3P   O  0  1  N  N  N  29.473   8.053  43.731   0.991   0.013  -3.609  O3P   HH2  18  
HH2  P2    P2    P  0  1  N  N  N  29.934   6.523  43.421   0.275   0.038  -5.051  P2    HH2  19  
HH2  O4P   O4P   O  0  1  N  N  N  30.257   6.469  41.966  -0.537   1.269  -5.177  O4P   HH2  20  
HH2  O5P   O5P   O  0  1  N  N  N  28.751   5.670  43.764   1.396   0.015  -6.207  O5P   HH2  21  
HH2  O6P   O6P   O  0  1  N  N  N  31.119   6.224  44.285  -0.676  -1.251  -5.200  O6P   HH2  22  
HH2  H31   1H3   H  0  1  N  N  N  33.711   7.901  43.186   1.967  -0.032   0.663  H31   HH2  23  
HH2  HN61  1HN6  H  0  0  N  N  N  38.169   6.042  38.102   2.133  -0.066   7.440  HN61  HH2  24  
HH2  HN62  2HN6  H  0  0  N  N  N  37.474   6.596  36.558   0.593  -0.025   8.110  HN62  HH2  25  
HH2  HN7   HN7   H  0  1  N  N  N  35.495   7.699  36.272  -1.287   0.017   6.754  HN7   HH2  26  
HH2  H111  1H11  H  0  0  N  N  N  30.712   8.813  41.451  -1.251  -0.835  -0.263  H111  HH2  27  
HH2  H112  2H11  H  0  0  N  N  N  31.609  10.375  41.467  -1.205   0.944  -0.254  H112  HH2  28  
HH2  HOP2  2HOP  H  0  0  N  N  N  31.696   9.192  45.640  -0.563  -2.029  -2.584  HOP2  HH2  29  
HH2  HOP5  5HOP  H  0  0  N  N  N  28.750   5.489  44.697   0.926   0.031  -7.052  HOP5  HH2  30  
HH2  HOP6  6HOP  H  0  0  N  N  N  31.898   6.161  43.744  -0.108  -2.029  -5.113  HOP6  HH2  31  
#   #
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
HH2  N1   C2    DOUB  Y  N   1  
HH2  N1   C9    SING  Y  N   2  
HH2  C2   C3    SING  Y  N   3  
HH2  C2   C11   SING  N  N   4  
HH2  C3   N4    DOUB  Y  N   5  
HH2  C3   H31   SING  N  N   6  
HH2  N4   C10   SING  Y  N   7  
HH2  N5   C6    DOUB  Y  N   8  
HH2  N5   C10   SING  Y  N   9  
HH2  C6   N6    SING  N  N  10  
HH2  C6   N7    SING  Y  N  11  
HH2  N6   HN61  SING  N  N  12  
HH2  N6   HN62  SING  N  N  13  
HH2  N7   C8    SING  Y  N  14  
HH2  N7   HN7   SING  N  N  15  
HH2  C8   O8    DOUB  N  N  16  
HH2  C8   C9    SING  Y  N  17  
HH2  C9   C10   DOUB  Y  N  18  
HH2  C11  O4    SING  N  N  19  
HH2  C11  H111  SING  N  N  20  
HH2  C11  H112  SING  N  N  21  
HH2  O4   P1    SING  N  N  22  
HH2  P1   O1P   DOUB  N  N  23  
HH2  P1   O2P   SING  N  N  24  
HH2  P1   O3P   SING  N  N  25  
HH2  O2P  HOP2  SING  N  N  26  
HH2  O3P  P2    SING  N  N  27  
HH2  P2   O4P   DOUB  N  N  28  
HH2  P2   O5P   SING  N  N  29  
HH2  P2   O6P   SING  N  N  30  
HH2  O5P  HOP5  SING  N  N  31  
HH2  O6P  HOP6  SING  N  N  32  
#   #
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
HH2  SMILES            ACDLabs               10.04  "O=P(O)(O)OP(=O)(O)OCc1nc2C(=O)NC(=Nc2nc1)N"  
HH2  SMILES_CANONICAL  CACTVS                3.341  "NC1=Nc2ncc(CO[P@@](O)(=O)O[P](O)(O)=O)nc2C(=O)N1"  
HH2  SMILES            CACTVS                3.341  "NC1=Nc2ncc(CO[P](O)(=O)O[P](O)(O)=O)nc2C(=O)N1"  
HH2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1c(nc2c(n1)N=C(NC2=O)N)CO[P@](=O)(O)OP(=O)(O)O"  
HH2  SMILES            "OpenEye OEToolkits"  1.5.0  "c1c(nc2c(n1)N=C(NC2=O)N)COP(=O)(O)OP(=O)(O)O"  
HH2  InChI             InChI                 1.03   "InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)"  
HH2  InChIKey          InChI                 1.03   AMDUVUKDRBIVAH-UHFFFAOYSA-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
HH2  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl trihydrogen diphosphate"  
HH2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2-amino-4-oxo-3H-pteridin-6-yl)methyl phosphono hydrogen 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
HH2  "Create component"   2000-12-21  RCSB  
HH2  "Modify descriptor"  2011-06-04  RCSB  
HH2  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HH2
_pdbx_chem_comp_synonyms.name        "[PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
