data_XTN
#

_chem_comp.id                                   XTN
_chem_comp.name                                 "2-amino-1,5-dihydropteridine-4,6-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H5 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Xanthopterin
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-02-28
_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                       179.136
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    XTN
_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       3LX3
_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
XTN  N1    N1    N  0  1  N  N  N  -16.387  10.704  23.859  -1.338  -1.330   0.000  N1    XTN   1  
XTN  C2    C2    C  0  1  N  N  N  -15.341  11.009  23.065  -2.345  -0.422  -0.000  C2    XTN   2  
XTN  N2    N2    N  0  1  N  N  N  -15.171  10.390  21.882  -3.636  -0.874  -0.001  N2    XTN   3  
XTN  N3    N3    N  0  1  N  N  N  -14.433  12.034  23.435  -2.132   0.877  -0.000  N3    XTN   4  
XTN  C4    C4    C  0  1  N  N  N  -14.530  12.676  24.610  -0.889   1.379  -0.000  C4    XTN   5  
XTN  O4    O4    O  0  1  N  N  N  -13.671  13.544  24.898  -0.704   2.585   0.000  O4    XTN   6  
XTN  N5    N5    N  0  1  N  N  N  -15.789  12.915  26.640   1.540   0.902  -0.000  N5    XTN   7  
XTN  C6    C6    C  0  1  N  N  N  -16.860  12.574  27.417   2.550   0.002  -0.000  C6    XTN   8  
XTN  O6    O6    O  0  1  N  N  N  -17.024  13.134  28.504   3.711   0.374  -0.000  O6    XTN   9  
XTN  C7    C7    C  0  1  N  N  N  -17.788  11.590  26.959   2.224  -1.427  -0.001  C7    XTN  10  
XTN  N8    N8    N  0  1  N  N  N  -17.571  11.011  25.776   0.975  -1.812   0.001  N8    XTN  11  
XTN  C4A   C4A   C  0  1  N  N  N  -15.599  12.309  25.431   0.248   0.444   0.000  C4A   XTN  12  
XTN  C8A   C8A   C  0  1  N  N  N  -16.511  11.333  25.030  -0.019  -0.918   0.001  C8A   XTN  13  
XTN  HN1   HN1   H  0  1  N  N  N  -17.058  10.019  23.576  -1.545  -2.278   0.005  HN1   XTN  14  
XTN  HN2   HN2   H  0  1  N  N  N  -14.416  10.655  21.283  -3.816  -1.827  -0.000  HN2   XTN  15  
XTN  HN2A  HN2A  H  0  0  N  N  N  -15.800   9.665  21.602  -4.372  -0.242  -0.001  HN2A  XTN  16  
XTN  H7    H7    H  0  1  N  N  N  -18.646  11.320  27.556   3.016  -2.161  -0.001  H7    XTN  17  
XTN  H5    H5    H  0  1  N  N  N  -15.143  13.610  26.957   1.726   1.854   0.000  H5    XTN  18  
#   #
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
XTN  N1   C2    SING  N  N   1  
XTN  N1   C8A   SING  N  N   2  
XTN  N1   HN1   SING  N  N   3  
XTN  C2   N2    SING  N  N   4  
XTN  C2   N3    DOUB  N  N   5  
XTN  N2   HN2   SING  N  N   6  
XTN  N2   HN2A  SING  N  N   7  
XTN  N3   C4    SING  N  N   8  
XTN  C4   O4    DOUB  N  N   9  
XTN  C4   C4A   SING  N  N  10  
XTN  N5   C6    SING  N  N  11  
XTN  N5   C4A   SING  N  N  12  
XTN  C6   O6    DOUB  N  N  13  
XTN  C6   C7    SING  N  N  14  
XTN  C7   N8    DOUB  N  N  15  
XTN  C7   H7    SING  N  N  16  
XTN  N8   C8A   SING  N  N  17  
XTN  C4A  C8A   DOUB  N  N  18  
XTN  N5   H5    SING  N  N  19  
#   #
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
XTN  SMILES            ACDLabs               12.01  "O=C1C=NC2=C(N1)C(=O)N=C(N)N2"  
XTN  SMILES_CANONICAL  CACTVS                3.370  "NC1=NC(=O)C2=C(N1)N=CC(=O)N2"  
XTN  SMILES            CACTVS                3.370  "NC1=NC(=O)C2=C(N1)N=CC(=O)N2"  
XTN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C1=NC2=C(C(=O)N=C(N2)N)NC1=O"  
XTN  SMILES            "OpenEye OEToolkits"  1.7.0  "C1=NC2=C(C(=O)N=C(N2)N)NC1=O"  
XTN  InChI             InChI                 1.03   "InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)"  
XTN  InChIKey          InChI                 1.03   VURKRJGMSKJIQX-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
XTN  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-amino-1,5-dihydropteridine-4,6-dione"  
XTN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "2-azanyl-1,5-dihydropteridine-4,6-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
XTN  "Create component"   2010-02-28  RCSB  
XTN  "Modify descriptor"  2011-06-04  RCSB  
XTN  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     XTN
_pdbx_chem_comp_synonyms.name        Xanthopterin
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
