data_8GF # _chem_comp.id 8GF _chem_comp.name 2-methylpyrimidin-4-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-methyl-4-aminopyrimidine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-05 _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 109.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8GF _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 5XTL _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 8GF N1 N1 N 0 1 Y N N -10.607 -33.494 -27.433 -1.170 1.041 0.000 N1 8GF 1 8GF C2 C1 C 0 1 Y N N -10.537 -33.315 -26.102 -1.141 -0.276 0.000 C2 8GF 2 8GF C4 C2 C 0 1 Y N N -12.770 -33.272 -25.943 1.159 -0.307 -0.000 C4 8GF 3 8GF C5 C3 C 0 1 Y N N -12.916 -33.428 -27.331 1.164 1.089 -0.000 C5 8GF 4 8GF C6 C4 C 0 1 Y N N -11.763 -33.517 -28.069 -0.049 1.749 0.000 C6 8GF 5 8GF CAC C5 C 0 1 N N N -9.179 -33.250 -25.453 -2.442 -1.037 -0.000 CAC 8GF 6 8GF N3 N2 N 0 1 Y N N -11.591 -33.229 -25.301 -0.007 -0.946 -0.000 N3 8GF 7 8GF NAF N3 N 0 1 N N N -13.953 -33.167 -25.125 2.350 -1.015 0.000 NAF 8GF 8 8GF H1 H1 H 0 1 N N N -13.890 -33.476 -27.795 2.094 1.639 -0.001 H1 8GF 9 8GF H2 H2 H 0 1 N N N -11.800 -33.604 -29.145 -0.084 2.828 -0.000 H2 8GF 10 8GF H3 H3 H 0 1 N N N -8.399 -33.367 -26.220 -2.755 -1.221 -1.028 H3 8GF 11 8GF H4 H4 H 0 1 N N N -9.058 -32.278 -24.953 -2.306 -1.989 0.514 H4 8GF 12 8GF H5 H5 H 0 1 N N N -9.088 -34.058 -24.712 -3.205 -0.453 0.513 H5 8GF 13 8GF H6 H6 H 0 1 N N N -13.688 -33.075 -24.165 2.338 -1.985 0.000 H6 8GF 14 8GF H7 H7 H 0 1 N N N -14.481 -32.365 -25.404 3.196 -0.541 -0.000 H7 8GF 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 8GF C6 N1 DOUB Y N 1 8GF C6 C5 SING Y N 2 8GF N1 C2 SING Y N 3 8GF C5 C4 DOUB Y N 4 8GF C2 CAC SING N N 5 8GF C2 N3 DOUB Y N 6 8GF C4 N3 SING Y N 7 8GF C4 NAF SING N N 8 8GF C5 H1 SING N N 9 8GF C6 H2 SING N N 10 8GF CAC H3 SING N N 11 8GF CAC H4 SING N N 12 8GF CAC H5 SING N N 13 8GF NAF H6 SING N N 14 8GF NAF H7 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 8GF InChI InChI 1.03 "InChI=1S/C5H7N3/c1-4-7-3-2-5(6)8-4/h2-3H,1H3,(H2,6,7,8)" 8GF InChIKey InChI 1.03 GKVDLTTVBNOGNJ-UHFFFAOYSA-N 8GF SMILES_CANONICAL CACTVS 3.385 "Cc1nccc(N)n1" 8GF SMILES CACTVS 3.385 "Cc1nccc(N)n1" 8GF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nccc(n1)N" 8GF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nccc(n1)N" # _pdbx_chem_comp_identifier.comp_id 8GF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 2-methylpyrimidin-4-amine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8GF "Create component" 2017-07-05 RCSB 8GF "Initial release" 2018-04-25 RCSB 8GF "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8GF _pdbx_chem_comp_synonyms.name 2-methyl-4-aminopyrimidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##