data_BFW # _chem_comp.id BFW _chem_comp.name 4-N-Furfurylcytosine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-01 _chem_comp.pdbx_modified_date 2018-04-27 _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 191.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BFW _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 6ELY _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 BFW C8 C1 C 0 1 N N N -13.157 74.378 82.434 3.145 0.739 -0.005 C8 BFW 1 BFW C7 C2 C 0 1 N N N -11.230 73.181 83.285 3.295 -1.569 -0.005 C7 BFW 2 BFW N2 N1 N 0 1 N N N -12.941 75.332 83.329 1.800 0.698 0.004 N2 BFW 3 BFW C6 C3 C 0 1 N N N -11.013 74.177 84.214 1.911 -1.669 -0.005 C6 BFW 4 BFW C5 C4 C 0 1 N N N -11.929 75.241 84.220 1.155 -0.506 0.005 C5 BFW 5 BFW C4 C5 C 0 1 N N N -10.522 76.994 85.093 -1.000 0.673 0.026 C4 BFW 6 BFW C3 C6 C 0 1 Y N N -11.509 79.158 84.116 -3.227 0.155 1.133 C3 BFW 7 BFW C2 C7 C 0 1 Y N N -10.731 78.018 84.002 -2.468 0.336 0.036 C2 BFW 8 BFW C1 C8 C 0 1 Y N N -10.725 79.030 82.034 -4.496 -0.125 -0.662 C1 BFW 9 BFW O1 O1 O 0 1 N N N -14.146 74.544 81.646 3.711 1.820 -0.005 O1 BFW 10 BFW N1 N2 N 0 1 N N N -12.284 73.300 82.428 3.870 -0.378 -0.010 N1 BFW 11 BFW N N3 N 0 1 N N N -11.794 76.348 84.953 -0.214 -0.564 0.015 N BFW 12 BFW O O2 O 0 1 Y N N -10.267 77.927 82.712 -3.243 0.165 -1.048 O BFW 13 BFW C C9 C 0 1 Y N N -11.493 79.788 82.894 -4.532 -0.147 0.683 C BFW 14 BFW H1 H1 H 0 1 N N N -10.577 72.322 83.237 3.901 -2.462 -0.012 H1 BFW 15 BFW H2 H2 H 0 1 N N N -10.181 74.140 84.902 1.430 -2.636 -0.013 H2 BFW 16 BFW H4 H4 H 0 1 N N N -9.679 76.319 84.884 -0.768 1.259 -0.863 H4 BFW 17 BFW H5 H5 H 0 1 N N N -10.387 77.453 86.084 -0.754 1.252 0.917 H5 BFW 18 BFW H6 H6 H 0 1 N N N -12.031 79.491 85.001 -2.899 0.223 2.160 H6 BFW 19 BFW H7 H7 H 0 1 N N N -10.519 79.265 81.000 -5.332 -0.313 -1.319 H7 BFW 20 BFW H8 H8 H 0 1 N N N -12.415 77.026 84.560 -0.664 -1.423 0.016 H8 BFW 21 BFW H9 H9 H 0 1 N N N -11.994 80.713 82.650 -5.395 -0.350 1.300 H9 BFW 22 BFW H10 H10 H 0 1 N N N -13.538 76.134 83.345 1.289 1.522 0.012 H10 BFW 23 # 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 BFW O1 C8 DOUB N N 1 BFW C1 O SING Y N 2 BFW C1 C DOUB Y N 3 BFW N1 C8 SING N N 4 BFW N1 C7 DOUB N N 5 BFW C8 N2 SING N N 6 BFW O C2 SING Y N 7 BFW C C3 SING Y N 8 BFW C7 C6 SING N N 9 BFW N2 C5 SING N N 10 BFW C2 C3 DOUB Y N 11 BFW C2 C4 SING N N 12 BFW C6 C5 DOUB N N 13 BFW C5 N SING N N 14 BFW N C4 SING N N 15 BFW C7 H1 SING N N 16 BFW C6 H2 SING N N 17 BFW C4 H4 SING N N 18 BFW C4 H5 SING N N 19 BFW C3 H6 SING N N 20 BFW C1 H7 SING N N 21 BFW N H8 SING N N 22 BFW C H9 SING N N 23 BFW N2 H10 SING N N 24 # 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 BFW InChI InChI 1.03 "InChI=1S/C9H9N3O2/c13-9-10-4-3-8(12-9)11-6-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11,12,13)" BFW InChIKey InChI 1.03 PPZNKEWLJJEHRV-UHFFFAOYSA-N BFW SMILES_CANONICAL CACTVS 3.385 "O=C1NC(=CC=N1)NCc2occc2" BFW SMILES CACTVS 3.385 "O=C1NC(=CC=N1)NCc2occc2" BFW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNC2=CC=NC(=O)N2" BFW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)CNC2=CC=NC(=O)N2" # 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 BFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(furan-2-ylmethylamino)-1~{H}-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 BFW "Create component" 2017-10-01 EBI BFW "Initial release" 2018-05-02 RCSB #