data_3MC # _chem_comp.id 3MC _chem_comp.name 3-METHYLCYTOSINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 126.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3MC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3MCT _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 3MC N3 N3 N 1 1 N N N 16.747 14.523 21.672 0.157 0.669 -0.001 N3 3MC 1 3MC CN3 CN3 C 0 1 N N N 15.799 15.207 22.551 0.487 2.096 -0.002 CN3 3MC 2 3MC N1 N1 N 0 1 N N N 18.340 14.602 19.847 -1.456 -1.015 -0.002 N1 3MC 3 3MC C2 C2 C 0 1 N N N 17.452 15.129 20.705 -1.120 0.288 0.003 C2 3MC 4 3MC O2 O2 O 0 1 N N N 17.244 16.495 20.561 -1.998 1.135 0.002 O2 3MC 5 3MC C4 C4 C 0 1 N N N 16.881 13.202 21.917 1.132 -0.230 0.000 C4 3MC 6 3MC N4 N4 N 0 1 N N N 16.202 12.621 22.899 2.446 0.175 0.001 N4 3MC 7 3MC C5 C5 C 0 1 N N N 17.783 12.517 21.084 0.813 -1.604 0.000 C5 3MC 8 3MC C6 C6 C 0 1 N N N 18.462 13.288 20.083 -0.489 -1.975 -0.001 C6 3MC 9 3MC H31 1H3 H 0 1 N N N 15.213 14.703 23.354 1.436 2.250 0.513 H31 3MC 10 3MC H32 2H3 H 0 1 N N N 16.348 16.051 23.029 0.570 2.450 -1.030 H32 3MC 11 3MC H33 3H3 H 0 1 N N N 15.066 15.732 21.894 -0.298 2.651 0.511 H33 3MC 12 3MC HN1 HN1 H 0 1 N N N 18.844 15.119 19.127 -2.391 -1.271 -0.003 HN1 3MC 13 3MC HN41 1HN4 H 0 0 N N N 16.303 11.623 23.084 2.663 1.120 0.001 HN41 3MC 14 3MC HN42 2HN4 H 0 0 N N N 15.211 12.820 22.761 3.157 -0.486 0.002 HN42 3MC 15 3MC H5 H5 H 0 1 N N N 17.948 11.433 21.209 1.595 -2.349 0.001 H5 3MC 16 3MC H6 H6 H 0 1 N N N 19.178 12.802 19.399 -0.759 -3.021 -0.001 H6 3MC 17 # 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 3MC N3 CN3 SING N N 1 3MC N3 C2 SING N N 2 3MC N3 C4 DOUB N N 3 3MC CN3 H31 SING N N 4 3MC CN3 H32 SING N N 5 3MC CN3 H33 SING N N 6 3MC N1 C2 SING N N 7 3MC N1 C6 SING N N 8 3MC N1 HN1 SING N N 9 3MC C2 O2 DOUB N N 10 3MC C4 N4 SING N N 11 3MC C4 C5 SING N N 12 3MC N4 HN41 SING N N 13 3MC N4 HN42 SING N N 14 3MC C5 C6 DOUB N N 15 3MC C5 H5 SING N N 16 3MC C6 H6 SING N N 17 # 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 3MC SMILES ACDLabs 10.04 "O=C1[N+](=C(N)C=CN1)C" 3MC SMILES_CANONICAL CACTVS 3.341 "C[N+]1=C(N)C=CNC1=O" 3MC SMILES CACTVS 3.341 "C[N+]1=C(N)C=CNC1=O" 3MC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+]1=C(C=CNC1=O)N" 3MC SMILES "OpenEye OEToolkits" 1.5.0 "C[N+]1=C(C=CNC1=O)N" 3MC InChI InChI 1.03 "InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,1H3,(H2,6,7,9)/p+1" 3MC InChIKey InChI 1.03 UPHQQDZIRIHPHU-UHFFFAOYSA-O # 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 3MC "SYSTEMATIC NAME" ACDLabs 10.04 6-amino-1-methyl-2-oxo-2,3-dihydropyrimidin-1-ium 3MC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-amino-1-methyl-3H-pyrimidin-1-ium-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 3MC "Create component" 1999-07-08 RCSB 3MC "Modify descriptor" 2011-06-04 RCSB #