data_1LD # _chem_comp.id 1LD _chem_comp.name 5-fluorocytosine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-amino-5-fluoropyrimidin-2(1H)-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-18 _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 129.092 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1LD _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 4JNR _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 1LD N1 N1 N 0 1 N N N 43.359 12.520 22.982 1.210 1.193 0.004 N1 1LD 1 1LD C6 C6 C 0 1 N N N 43.903 13.035 21.854 -0.114 1.526 0.002 C6 1LD 2 1LD C2 C2 C 0 1 N N N 42.041 12.274 23.023 1.586 -0.099 -0.000 C2 1LD 3 1LD O2 O2 O 0 1 N N N 41.486 11.735 24.162 2.774 -0.377 -0.003 O2 1LD 4 1LD N3 N3 N 0 1 N N N 41.240 12.537 21.975 0.684 -1.078 -0.001 N3 1LD 5 1LD C4 C4 C 0 1 N N N 41.737 13.050 20.831 -0.614 -0.804 0.002 C4 1LD 6 1LD N4 N4 N 0 1 N N N 40.853 13.307 19.737 -1.537 -1.826 0.002 N4 1LD 7 1LD C5 C5 C 0 1 N N N 43.111 13.316 20.734 -1.044 0.540 -0.005 C5 1LD 8 1LD F F F 0 1 N N N 43.651 13.830 19.623 -2.361 0.840 -0.002 F 1LD 9 1LD H1 H1 H 0 1 N N N 43.934 12.325 23.777 1.883 1.892 0.004 H1 1LD 10 1LD H2 H2 H 0 1 N N N 44.964 13.232 21.818 -0.417 2.562 0.005 H2 1LD 11 1LD H3 H3 H 0 1 N N N 39.877 13.106 19.825 -1.239 -2.749 -0.000 H3 1LD 12 1LD H4 H4 H 0 1 N N N 41.210 13.687 18.884 -2.485 -1.622 0.004 H4 1LD 13 # # 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 1LD F C5 SING N N 1 1LD N4 C4 SING N N 2 1LD C5 C4 SING N N 3 1LD C5 C6 DOUB N N 4 1LD C4 N3 DOUB N N 5 1LD C6 N1 SING N N 6 1LD N3 C2 SING N N 7 1LD N1 C2 SING N N 8 1LD C2 O2 DOUB N N 9 1LD N1 H1 SING N N 10 1LD C6 H2 SING N N 11 1LD N4 H3 SING N N 12 1LD N4 H4 SING N N 13 # # 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 1LD SMILES ACDLabs 12.01 "FC1=CNC(=O)N=C1N" 1LD InChI InChI 1.03 "InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)" 1LD InChIKey InChI 1.03 XRECTZIEBJDKEO-UHFFFAOYSA-N 1LD SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)NC=C1F" 1LD SMILES CACTVS 3.370 "NC1=NC(=O)NC=C1F" 1LD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C(C(=NC(=O)N1)N)F" 1LD SMILES "OpenEye OEToolkits" 1.7.6 "C1=C(C(=NC(=O)N1)N)F" # # 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 1LD "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-5-fluoropyrimidin-2(1H)-one" 1LD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-azanyl-5-fluoranyl-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 1LD "Create component" 2013-03-18 RCSB 1LD "Modify synonyms" 2013-03-18 RCSB 1LD "Initial release" 2014-03-19 RCSB 1LD "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1LD _pdbx_chem_comp_synonyms.name "4-amino-5-fluoropyrimidin-2(1H)-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##