data_HHS
#

_chem_comp.id                                   HHS
_chem_comp.name                                 6-CARBOXYPTERIN
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H5 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-03-12
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       207.146
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HHS
_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       3GL7
_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
HHS  N1    N1    N  0  1  N  N  N  -3.372  8.727   8.699  -2.068  -1.294   0.000  N1    HHS   1  
HHS  C2    C2    C  0  1  N  N  N  -3.270  8.482   9.966  -2.990  -0.361  -0.000  C2    HHS   2  
HHS  N2    N2    N  0  1  N  N  N  -2.520  9.229  10.757  -4.304  -0.745  -0.001  N2    HHS   3  
HHS  N3    N3    N  0  1  N  N  N  -3.947  7.437  10.596  -2.704   0.971   0.000  N3    HHS   4  
HHS  C4    C4    C  0  1  N  N  N  -4.765  6.581   9.914  -1.419   1.396   0.000  C4    HHS   5  
HHS  O4    O4    O  0  1  N  N  N  -5.365  5.659  10.542  -1.146   2.582   0.001  O4    HHS   6  
HHS  N5    N5    N  0  1  Y  N  N  -5.619  5.949   7.753   0.919   0.688  -0.000  N5    HHS   7  
HHS  C6A   C6A   C  0  1  Y  N  N  -5.732  6.256   6.454   1.835  -0.273  -0.000  C6A   HHS   8  
HHS  O6A   O6A   O  0  1  N  N  N  -7.245  4.411   6.197   3.647   1.373  -0.000  O6A   HHS   9  
HHS  O6B   O6B   O  0  1  N  N  N  -6.663  5.757   4.357   4.111  -0.797  -0.000  O6B   HHS  10  
HHS  C6    C6    C  0  1  N  N  N  -6.578  5.376   5.572   3.271   0.079  -0.000  C6    HHS  11  
HHS  C7    C7    C  0  1  Y  N  N  -5.099  7.339   5.931   1.447  -1.621   0.000  C7    HHS  12  
HHS  N8    N8    N  0  1  Y  N  N  -4.311  8.179   6.654   0.173  -1.951   0.001  N8    HHS  13  
HHS  C9    C9    C  0  1  Y  N  N  -4.182  7.904   7.972  -0.758  -0.994   0.001  C9    HHS  14  
HHS  C10   C10   C  0  1  Y  N  N  -4.866  6.802   8.504  -0.362   0.367   0.000  C10   HHS  15  
HHS  HN2   HN2   H  0  1  N  N  N  -2.072  9.958  10.239  -4.534  -1.688  -0.001  HN2   HHS  16  
HHS  HN2A  HN2A  H  0  0  N  N  N  -2.414  9.085  11.741  -5.005  -0.075  -0.001  HN2A  HHS  17  
HHS  HN3   HN3   H  0  1  N  N  N  -3.829  7.310  11.581  -3.426   1.619   0.000  HN3   HHS  18  
HHS  HO6A  HO6A  H  0  0  N  N  N  -7.847  3.997   5.590   4.597   1.554  -0.000  HO6A  HHS  19  
HHS  H7    H7    H  0  1  N  N  N  -5.230  7.545   4.879   2.201  -2.395  -0.000  H7    HHS  20  
#   #
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
HHS  C9   N1    SING  N  N   1  
HHS  N1   C2    DOUB  N  N   2  
HHS  C2   N3    SING  N  N   3  
HHS  C2   N2    SING  N  N   4  
HHS  N2   HN2   SING  N  N   5  
HHS  N2   HN2A  SING  N  N   6  
HHS  C4   N3    SING  N  N   7  
HHS  N3   HN3   SING  N  N   8  
HHS  C10  C4    SING  N  N   9  
HHS  C4   O4    DOUB  N  N  10  
HHS  C6A  N5    DOUB  Y  N  11  
HHS  N5   C10   SING  Y  N  12  
HHS  C6   C6A   SING  N  N  13  
HHS  C7   C6A   SING  Y  N  14  
HHS  C6   O6A   SING  N  N  15  
HHS  O6A  HO6A  SING  N  N  16  
HHS  O6B  C6    DOUB  N  N  17  
HHS  C7   N8    DOUB  Y  N  18  
HHS  C7   H7    SING  N  N  19  
HHS  N8   C9    SING  Y  N  20  
HHS  C9   C10   DOUB  Y  N  21  
#   #
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
HHS  SMILES            ACDLabs               10.04  "O=C(O)c1nc2C(=O)NC(=Nc2nc1)N"  
HHS  SMILES_CANONICAL  CACTVS                3.341  "NC1=Nc2ncc(nc2C(=O)N1)C(O)=O"  
HHS  SMILES            CACTVS                3.341  "NC1=Nc2ncc(nc2C(=O)N1)C(O)=O"  
HHS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O"  
HHS  SMILES            "OpenEye OEToolkits"  1.5.0  "c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O"  
HHS  InChI             InChI                 1.03   "InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)"  
HHS  InChIKey          InChI                 1.03   QABAUCFGPWONOG-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
HHS  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid"  
HHS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-amino-4-oxo-3H-pteridine-6-carboxylic 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
HHS  "Create component"      2009-03-12  RCSB  
HHS  "Modify aromatic_flag"  2011-06-04  RCSB  
HHS  "Modify descriptor"     2011-06-04  RCSB  
HHS  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HHS
_pdbx_chem_comp_synonyms.name        "2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
