data_4WF # _chem_comp.id 4WF _chem_comp.name "5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-27 _chem_comp.pdbx_modified_date 2014-09-05 _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 233.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WF _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 4AS6 _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 4WF C C C 0 1 N N N 23.583 -39.957 7.531 1.125 -0.893 -0.501 C 4WF 1 4WF N N N 0 1 N N N 25.597 -38.702 7.586 3.050 -1.970 0.475 N 4WF 2 4WF O O O 0 1 N N N 24.235 -41.007 6.963 0.660 -2.096 -0.910 O 4WF 3 4WF CA CA C 0 1 N N N 24.284 -38.783 7.850 2.302 -0.807 0.184 CA 4WF 4 4WF CB CB C 0 1 N N N 23.596 -37.707 8.439 2.761 0.460 0.597 CB 4WF 5 4WF OAC OAC O 0 1 N N N 20.325 -39.035 8.636 0.237 2.454 -0.623 OAC 4WF 6 4WF CAE CAE C 0 1 Y N N 21.446 -44.519 10.373 -4.080 -0.312 1.226 CAE 4WF 7 4WF CAF CAF C 0 1 Y N N 21.200 -44.785 9.028 -3.674 0.955 0.852 CAF 4WF 8 4WF CAG CAG C 0 1 Y N N 21.690 -43.210 10.777 -3.437 -1.423 0.714 CAG 4WF 9 4WF CAH CAH C 0 1 Y N N 21.206 -43.736 8.109 -2.626 1.111 -0.036 CAH 4WF 10 4WF CAI CAI C 0 1 Y N N 21.691 -42.161 9.859 -2.389 -1.267 -0.175 CAI 4WF 11 4WF CA0 CA0 C 0 1 N N N 21.528 -38.983 8.387 0.878 1.452 -0.373 CA0 4WF 12 4WF CAJ CAJ C 0 1 N N N 21.438 -41.306 7.456 -0.842 0.170 -1.519 CAJ 4WF 13 4WF NAL NAL N 0 1 N N N 22.198 -40.069 7.808 0.419 0.254 -0.778 NAL 4WF 14 4WF OAN OAN O 0 1 N N N 24.148 -36.643 8.741 3.810 0.563 1.210 OAN 4WF 15 4WF NAB NAB N 0 1 N N N 22.229 -37.823 8.702 2.033 1.557 0.309 NAB 4WF 16 4WF CAQ CAQ C 0 1 Y N N 21.456 -42.423 8.517 -1.984 0.000 -0.550 CAQ 4WF 17 4WF HN1 HN1 H 0 1 N N N 25.940 -37.807 7.872 2.727 -2.839 0.187 HN1 4WF 18 4WF HN2 HN2 H 0 1 N N N 26.082 -39.420 8.085 3.885 -1.901 0.962 HN2 4WF 19 4WF HAB HAB H 0 1 N N N 21.745 -37.057 9.125 2.347 2.430 0.591 HAB 4WF 20 4WF HAE HAE H 0 1 N N N 21.447 -45.322 11.096 -4.895 -0.434 1.923 HAE 4WF 21 4WF HAF HAF H 0 1 N N N 21.006 -45.795 8.700 -4.177 1.823 1.252 HAF 4WF 22 4WF HAG HAG H 0 1 N N N 21.882 -43.003 11.820 -3.753 -2.413 1.007 HAG 4WF 23 4WF HAH HAH H 0 1 N N N 21.015 -43.941 7.066 -2.310 2.102 -0.329 HAH 4WF 24 4WF HAI HAI H 0 1 N N N 21.874 -41.150 10.191 -1.887 -2.135 -0.576 HAI 4WF 25 4WF HAJ1 HAJ1 H 0 0 N N N 20.390 -41.021 7.282 -0.987 1.085 -2.093 HAJ1 4WF 26 4WF HAJ2 HAJ2 H 0 0 N N N 21.866 -41.714 6.528 -0.811 -0.683 -2.196 HAJ2 4WF 27 4WF HO HO H 0 1 N N N 23.622 -41.717 6.812 1.230 -2.839 -0.670 HO 4WF 28 # 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 4WF C O SING N N 1 4WF O HO SING N N 2 4WF C CA DOUB N N 3 4WF C NAL SING N N 4 4WF N CA SING N N 5 4WF CA CB SING N N 6 4WF CB OAN DOUB N N 7 4WF CB NAB SING N N 8 4WF OAC CA0 DOUB N N 9 4WF CAE CAF SING Y N 10 4WF CAE CAG DOUB Y N 11 4WF CAF CAH DOUB Y N 12 4WF CAG CAI SING Y N 13 4WF CAH CAQ SING Y N 14 4WF CAI CAQ DOUB Y N 15 4WF CAJ NAL SING N N 16 4WF CAJ CAQ SING N N 17 4WF NAL CA0 SING N N 18 4WF CA0 NAB SING N N 19 4WF N HN1 SING N N 20 4WF N HN2 SING N N 21 4WF NAB HAB SING N N 22 4WF CAE HAE SING N N 23 4WF CAF HAF SING N N 24 4WF CAG HAG SING N N 25 4WF CAH HAH SING N N 26 4WF CAI HAI SING N N 27 4WF CAJ HAJ1 SING N N 28 4WF CAJ HAJ2 SING N N 29 # 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 4WF SMILES ACDLabs 12.01 "O=C1C(=C(O)N(C(=O)N1)Cc2ccccc2)N" 4WF InChI InChI 1.03 "InChI=1S/C11H11N3O3/c12-8-9(15)13-11(17)14(10(8)16)6-7-4-2-1-3-5-7/h1-5,16H,6,12H2,(H,13,15,17)" 4WF InChIKey InChI 1.03 HTIBHRPLOZXHDY-UHFFFAOYSA-N 4WF SMILES_CANONICAL CACTVS 3.385 "NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O" 4WF SMILES CACTVS 3.385 "NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O" 4WF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O" 4WF SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)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 4WF "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-1-benzyl-6-hydroxypyrimidine-2,4(1H,3H)-dione" 4WF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WF "Create component" 2012-04-27 EBI 4WF "Other modification" 2012-05-18 EBI 4WF "Initial release" 2012-10-26 RCSB 4WF "Modify descriptor" 2014-09-05 RCSB #