data_3AW # _chem_comp.id 3AW _chem_comp.name "6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ACETOGUANAMINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-13 _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 125.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3AW _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 2WY9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 3AW N1 N1 N 0 1 Y N N 11.581 2.057 13.597 0.672 -1.145 0.000 N1 3AW 1 3AW C6 C6 C 0 1 Y N N 11.171 0.788 13.461 1.331 -0.000 0.000 C6 3AW 2 3AW C5 C5 C 0 1 N N N 10.673 0.001 14.660 2.838 -0.000 -0.000 C5 3AW 3 3AW NAA NAA N 0 1 Y N N 11.189 0.201 12.262 0.672 1.145 0.000 NAA 3AW 4 3AW C2 C2 C 0 1 Y N N 12.018 2.740 12.527 -0.660 -1.150 0.000 C2 3AW 5 3AW CAI CAI C 0 1 Y N N 11.630 0.870 11.187 -0.660 1.150 0.000 CAI 3AW 6 3AW NAH NAH N 0 1 Y N N 12.040 2.148 11.317 -1.326 0.000 0.000 NAH 3AW 7 3AW NAI NAI N 0 1 N N N 11.632 0.251 10.009 -1.347 2.346 -0.000 NAI 3AW 8 3AW N3 N3 N 0 1 N N N 12.425 4.000 12.683 -1.347 -2.346 -0.000 N3 3AW 9 3AW H51C H51C H 0 0 N N N 10.553 -1.056 14.381 3.201 0.000 -1.028 H51C 3AW 10 3AW H52C H52C H 0 0 N N N 11.401 0.083 15.480 3.201 0.890 0.514 H52C 3AW 11 3AW H53C H53C H 0 0 N N N 9.704 0.406 14.987 3.201 -0.890 0.513 H53C 3AW 12 3AW H31N H31N H 0 0 N N N 12.527 4.200 13.658 -0.860 -3.185 -0.001 H31N 3AW 13 3AW H32N H32N H 0 0 N N N 13.304 4.125 12.223 -2.317 -2.348 -0.000 H32N 3AW 14 3AW HAI1 HAI1 H 0 0 N N N 11.633 0.930 9.275 -0.860 3.185 -0.001 HAI1 3AW 15 3AW HAI2 HAI2 H 0 0 N N N 12.449 -0.321 9.934 -2.317 2.349 -0.000 HAI2 3AW 16 # # 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 3AW NAA C6 DOUB Y N 1 3AW NAA CAI SING Y N 2 3AW C6 C5 SING N N 3 3AW C6 N1 SING Y N 4 3AW N1 C2 DOUB Y N 5 3AW C2 NAH SING Y N 6 3AW C2 N3 SING N N 7 3AW NAH CAI DOUB Y N 8 3AW NAI CAI SING N N 9 3AW C5 H51C SING N N 10 3AW C5 H52C SING N N 11 3AW C5 H53C SING N N 12 3AW N3 H31N SING N N 13 3AW N3 H32N SING N N 14 3AW NAI HAI1 SING N N 15 3AW NAI HAI2 SING N N 16 # # 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 3AW SMILES ACDLabs 10.04 "n1c(nc(nc1C)N)N" 3AW SMILES_CANONICAL CACTVS 3.352 "Cc1nc(N)nc(N)n1" 3AW SMILES CACTVS 3.352 "Cc1nc(N)nc(N)n1" 3AW SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1nc(nc(n1)N)N" 3AW SMILES "OpenEye OEToolkits" 1.6.1 "Cc1nc(nc(n1)N)N" 3AW InChI InChI 1.03 "InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)" 3AW InChIKey InChI 1.03 NJYZCEFQAIUHSD-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 3AW "SYSTEMATIC NAME" ACDLabs 10.04 "6-methyl-1,3,5-triazine-2,4-diamine" 3AW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-methyl-1,3,5-triazine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3AW "Create component" 2009-11-13 EBI 3AW "Modify aromatic_flag" 2011-06-04 RCSB 3AW "Modify descriptor" 2011-06-04 RCSB 3AW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3AW _pdbx_chem_comp_synonyms.name ACETOGUANAMINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##