data_17E # _chem_comp.id 17E _chem_comp.name 5-methylcytosine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H7 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-amino-5-methylpyrimidin-2(1H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-18 _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 125.129 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17E _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 4JNP _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 17E N1 N1 N 0 1 N N N 110.278 10.355 52.122 1.183 1.191 0.000 N1 17E 1 17E C2 C2 C 0 1 N N N 111.038 9.987 51.093 1.536 -0.107 -0.000 C2 17E 2 17E O2 O2 O 0 1 N N N 110.983 10.719 49.930 2.718 -0.408 -0.000 O2 17E 3 17E N3 N3 N 0 1 N N N 111.844 8.922 51.166 0.615 -1.070 -0.000 N3 17E 4 17E C4 C4 C 0 1 N N N 111.901 8.194 52.293 -0.677 -0.771 -0.000 C4 17E 5 17E N4 N4 N 0 1 N N N 112.762 7.061 52.343 -1.619 -1.773 0.001 N4 17E 6 17E C5 C5 C 0 1 N N N 111.110 8.542 53.395 -1.080 0.580 -0.000 C5 17E 7 17E C6 C6 C 0 1 N N N 110.298 9.662 53.279 -0.132 1.548 0.000 C6 17E 8 17E CM5 CM5 C 0 1 N N N 111.135 7.757 54.662 -2.543 0.943 -0.001 CM5 17E 9 17E H1 H1 H 0 1 N N N 113.314 6.817 51.546 -1.339 -2.702 0.001 H1 17E 10 17E H2 H2 H 0 1 N N N 112.815 6.509 53.175 -2.563 -1.552 0.001 H2 17E 11 17E H4 H4 H 0 1 N N N 109.685 9.977 54.111 -0.416 2.590 0.005 H4 17E 12 17E H5 H5 H 0 1 N N N 110.440 8.207 55.387 -2.896 1.030 1.027 H5 17E 13 17E H6 H6 H 0 1 N N N 110.830 6.720 54.457 -2.681 1.894 -0.515 H6 17E 14 17E H7 H7 H 0 1 N N N 112.153 7.764 55.077 -3.109 0.166 -0.515 H7 17E 15 17E H8 H8 H 0 1 N N N 109.685 11.155 52.036 1.869 1.878 0.004 H8 17E 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 17E O2 C2 DOUB N N 1 17E C2 N3 SING N N 2 17E C2 N1 SING N N 3 17E N3 C4 DOUB N N 4 17E N1 C6 SING N N 5 17E C4 N4 SING N N 6 17E C4 C5 SING N N 7 17E C6 C5 DOUB N N 8 17E C5 CM5 SING N N 9 17E N4 H1 SING N N 10 17E N4 H2 SING N N 11 17E C6 H4 SING N N 12 17E CM5 H5 SING N N 13 17E CM5 H6 SING N N 14 17E CM5 H7 SING N N 15 17E N1 H8 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 17E SMILES ACDLabs 12.01 "O=C1N=C(N)C(=CN1)C" 17E InChI InChI 1.03 "InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)" 17E InChIKey InChI 1.03 LRSASMSXMSNRBT-UHFFFAOYSA-N 17E SMILES_CANONICAL CACTVS 3.370 "CC1=CNC(=O)N=C1N" 17E SMILES CACTVS 3.370 "CC1=CNC(=O)N=C1N" 17E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CNC(=O)N=C1N" 17E SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CNC(=O)N=C1N" # # 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 17E "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-5-methylpyrimidin-2(1H)-one" 17E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-azanyl-5-methyl-1H-pyrimidin-2-one # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 17E "Create component" 2013-03-18 RCSB 17E "Initial release" 2014-09-17 RCSB 17E "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 17E _pdbx_chem_comp_synonyms.name "4-amino-5-methylpyrimidin-2(1H)-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##