data_0FU # _chem_comp.id 0FU _chem_comp.name "2,5,6-triaminopyrimidin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-hydroxy-2,5,6-triaminopyrimidine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-04 _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 141.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0FU _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 3V0R _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 0FU C4 C4 C 0 1 Y N N 34.767 -0.664 18.316 0.361 1.184 0.021 C4 0FU 1 0FU N3 N3 N 0 1 Y N N 34.656 -0.843 16.973 -0.968 1.153 0.015 N3 0FU 2 0FU C2 C2 C 0 1 Y N N 34.961 0.142 16.084 -1.621 0.001 0.002 C2 0FU 3 0FU NAA NAA N 0 1 N N N 34.830 -0.100 14.771 -3.007 0.012 -0.004 NAA 0FU 4 0FU N1 N1 N 0 1 Y N N 35.396 1.353 16.495 -0.986 -1.161 -0.007 N1 0FU 5 0FU C6 C6 C 0 1 Y N N 35.524 1.588 17.833 0.344 -1.211 -0.003 C6 0FU 6 0FU NAB NAB N 0 1 N N N 35.944 2.760 18.249 1.003 -2.433 -0.012 NAB 0FU 7 0FU C5 C5 C 0 1 Y N N 35.212 0.582 18.791 1.067 -0.016 0.012 C5 0FU 8 0FU NAC NAC N 0 1 N N N 35.331 0.769 20.131 2.475 -0.025 0.011 NAC 0FU 9 0FU O4 O4 O 0 1 N N N 34.430 -1.742 19.193 1.021 2.370 0.029 O4 0FU 10 0FU H1 H1 H 0 1 N N N 35.094 0.714 14.254 -3.499 -0.825 -0.015 H1 0FU 11 0FU H2 H2 H 0 1 N N N 35.420 -0.865 14.513 -3.486 0.855 0.002 H2 0FU 12 0FU H3 H3 H 0 1 N N N 36.121 3.350 17.461 0.494 -3.259 -0.022 H3 0FU 13 0FU H4 H4 H 0 1 N N N 35.244 3.178 18.828 1.973 -2.462 -0.008 H4 0FU 14 0FU H7 H7 H 0 1 N N N 35.655 1.698 20.311 2.965 0.812 0.016 H7 0FU 15 0FU H8 H8 H 0 1 N N N 34.440 0.637 20.566 2.954 -0.868 0.004 H8 0FU 16 0FU H71 H71 H 0 1 N N N 34.154 -2.493 18.681 1.212 2.720 -0.851 H71 0FU 17 # # 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 0FU C4 C5 DOUB Y N 1 0FU N3 C4 SING Y N 2 0FU C2 N1 SING Y N 3 0FU C2 N3 DOUB Y N 4 0FU NAA C2 SING N N 5 0FU N1 C6 DOUB Y N 6 0FU C6 NAB SING N N 7 0FU C6 C5 SING Y N 8 0FU C5 NAC SING N N 9 0FU C4 O4 SING N N 10 0FU NAA H1 SING N N 11 0FU NAA H2 SING N N 12 0FU NAB H3 SING N N 13 0FU NAB H4 SING N N 14 0FU NAC H7 SING N N 15 0FU NAC H8 SING N N 16 0FU O4 H71 SING N N 17 # # 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 0FU SMILES ACDLabs 12.01 "n1c(N)c(N)c(O)nc1N" 0FU InChI InChI 1.03 "InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)" 0FU InChIKey InChI 1.03 SYEYEGBZVSWYPK-UHFFFAOYSA-N 0FU SMILES_CANONICAL CACTVS 3.370 "Nc1nc(N)c(N)c(O)n1" 0FU SMILES CACTVS 3.370 "Nc1nc(N)c(N)c(O)n1" 0FU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1(c(nc(nc1O)N)N)N" 0FU SMILES "OpenEye OEToolkits" 1.7.6 "c1(c(nc(nc1O)N)N)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 0FU "SYSTEMATIC NAME" ACDLabs 12.01 "2,5,6-triaminopyrimidin-4-ol" 0FU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,5,6-tris(azanyl)pyrimidin-4-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0FU "Create component" 2012-01-04 RCSB 0FU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0FU _pdbx_chem_comp_synonyms.name "4-hydroxy-2,5,6-triaminopyrimidine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##