data_6AM # _chem_comp.id 6AM _chem_comp.name "4,6-diamino-1,3,5-triazin-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Ammeline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-22 _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 127.105 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AM _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 4LCO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 6AM OAC OAC O 0 1 N N N 32.154 39.234 27.088 -2.668 0.017 -0.035 OAC 6AM 1 6AM CAI CAI C 0 1 Y N N 32.873 38.066 27.059 -1.316 0.008 -0.020 CAI 6AM 2 6AM NAF NAF N 0 1 Y N N 34.056 38.020 27.711 -0.660 -1.146 -0.016 NAF 6AM 3 6AM NAE NAE N 0 1 Y N N 32.381 36.969 26.400 -0.645 1.154 -0.014 NAE 6AM 4 6AM CAG CAG C 0 1 Y N N 33.065 35.808 26.377 0.685 1.146 0.000 CAG 6AM 5 6AM NAA NAA N 0 1 N N N 32.545 34.671 25.669 1.382 2.338 0.007 NAA 6AM 6 6AM NAD NAD N 0 1 Y N N 34.245 35.770 27.042 1.342 -0.009 0.009 NAD 6AM 7 6AM CAH CAH C 0 1 Y N N 34.747 36.857 27.708 0.670 -1.155 -0.002 CAH 6AM 8 6AM NAB NAB N 0 1 N N N 36.005 36.804 28.400 1.352 -2.355 0.008 NAB 6AM 9 6AM H1 H1 H 0 1 N N N 31.669 34.910 25.250 0.902 3.181 0.001 H1 6AM 10 6AM H2 H2 H 0 1 N N N 33.191 34.398 24.956 2.352 2.332 0.017 H2 6AM 11 6AM H4 H4 H 0 1 N N N 36.401 35.891 28.303 2.322 -2.362 0.023 H4 6AM 12 6AM H5 H5 H 0 1 N N N 36.629 37.481 28.010 0.861 -3.192 0.000 H5 6AM 13 6AM H3 H3 H 0 1 N N N 31.343 39.119 26.608 -3.072 0.017 0.844 H3 6AM 14 # # 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 6AM NAA CAG SING N N 1 6AM CAG NAE SING Y N 2 6AM CAG NAD DOUB Y N 3 6AM NAE CAI DOUB Y N 4 6AM NAD CAH SING Y N 5 6AM CAI OAC SING N N 6 6AM CAI NAF SING Y N 7 6AM CAH NAF DOUB Y N 8 6AM CAH NAB SING N N 9 6AM NAA H1 SING N N 10 6AM NAA H2 SING N N 11 6AM NAB H4 SING N N 12 6AM NAB H5 SING N N 13 6AM OAC H3 SING N N 14 # # 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 6AM SMILES ACDLabs 12.01 "Oc1nc(nc(n1)N)N" 6AM InChI InChI 1.03 "InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)" 6AM InChIKey InChI 1.03 MASBWURJQFFLOO-UHFFFAOYSA-N 6AM SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)nc(O)n1" 6AM SMILES CACTVS 3.385 "Nc1nc(N)nc(O)n1" 6AM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1(nc(nc(n1)O)N)N" 6AM SMILES "OpenEye OEToolkits" 1.7.6 "c1(nc(nc(n1)O)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 6AM "SYSTEMATIC NAME" ACDLabs 12.01 "4,6-diamino-1,3,5-triazin-2-ol" 6AM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4,6-bis(azanyl)-1,3,5-triazin-2-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 6AM "Create component" 2013-07-22 PDBJ 6AM "Initial release" 2014-01-22 RCSB 6AM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6AM _pdbx_chem_comp_synonyms.name Ammeline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##