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 ? ##