data_AX2 # _chem_comp.id AX2 _chem_comp.name "1,3,5-triazine-2,4,6-triamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H6 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Melamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-20 _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 126.120 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AX2 _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 3BMM _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 AX2 C2 C2 C 0 1 Y N N -26.803 -8.451 23.404 0.018 -1.329 0.001 C2 AX2 1 AX2 C4 C4 C 0 1 Y N N -24.507 -8.908 23.304 1.142 0.680 -0.002 C4 AX2 2 AX2 C6 C6 C 0 1 Y N N -25.973 -10.443 24.352 -1.160 0.649 -0.002 C6 AX2 3 AX2 N7 N7 N 0 1 N N N -27.836 -7.659 23.150 0.037 -2.709 0.001 N7 AX2 4 AX2 N8 N8 N 0 1 N N N -26.159 -11.630 25.000 -2.365 1.323 0.001 N8 AX2 5 AX2 N5 N5 N 0 1 Y N N -24.716 -10.106 23.965 -0.018 1.329 0.001 N5 AX2 6 AX2 N9 N9 N 0 1 N N N -23.259 -8.545 22.916 2.328 1.387 0.001 N9 AX2 7 AX2 N3 N3 N 0 1 Y N N -25.553 -8.104 23.018 1.160 -0.649 -0.002 N3 AX2 8 AX2 N1 N1 N 0 1 Y N N -27.025 -9.620 24.068 -1.142 -0.680 -0.002 N1 AX2 9 AX2 HN7 HN7 H 0 1 N N N -28.321 -7.460 24.001 0.883 -3.183 -0.001 HN7 AX2 10 AX2 HN7A HN7A H 0 0 N N N -27.509 -6.805 22.745 -0.797 -3.206 0.004 HN7A AX2 11 AX2 HN8 HN8 H 0 1 N N N -26.204 -12.372 24.331 -2.378 2.293 0.005 HN8 AX2 12 AX2 HN8A HN8A H 0 0 N N N -25.395 -11.791 25.625 -3.198 0.826 -0.001 HN8A AX2 13 AX2 HN9 HN9 H 0 1 N N N -23.232 -8.456 21.920 2.315 2.356 0.005 HN9 AX2 14 AX2 HN9A HN9A H 0 0 N N N -23.021 -7.669 23.336 3.174 0.913 -0.001 HN9A AX2 15 # # 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 AX2 C2 N7 SING N N 1 AX2 C2 N3 DOUB Y N 2 AX2 C2 N1 SING Y N 3 AX2 C4 N5 DOUB Y N 4 AX2 C4 N9 SING N N 5 AX2 C4 N3 SING Y N 6 AX2 C6 N8 SING N N 7 AX2 C6 N5 SING Y N 8 AX2 C6 N1 DOUB Y N 9 AX2 N7 HN7 SING N N 10 AX2 N7 HN7A SING N N 11 AX2 N8 HN8 SING N N 12 AX2 N8 HN8A SING N N 13 AX2 N9 HN9 SING N N 14 AX2 N9 HN9A SING N N 15 # # 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 AX2 SMILES ACDLabs 10.04 "n1c(nc(nc1N)N)N" AX2 SMILES_CANONICAL CACTVS 3.341 "Nc1nc(N)nc(N)n1" AX2 SMILES CACTVS 3.341 "Nc1nc(N)nc(N)n1" AX2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1(nc(nc(n1)N)N)N" AX2 SMILES "OpenEye OEToolkits" 1.5.0 "c1(nc(nc(n1)N)N)N" AX2 InChI InChI 1.03 "InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)" AX2 InChIKey InChI 1.03 JDSHMPZPIAZGSV-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 AX2 "SYSTEMATIC NAME" ACDLabs 10.04 "1,3,5-triazine-2,4,6-triamine" AX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3,5-triazine-2,4,6-triamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AX2 "Create component" 2007-12-20 RCSB AX2 "Modify descriptor" 2011-06-04 RCSB AX2 "Modify synonyms" 2012-12-19 EBI AX2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AX2 _pdbx_chem_comp_synonyms.name Melamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##