data_77J # _chem_comp.id 77J _chem_comp.name "N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-09 _chem_comp.pdbx_modified_date 2017-03-24 _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 291.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77J _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 5FYB _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 77J C C C 0 1 N N N 87.796 64.397 14.754 -0.557 1.860 -0.001 C 77J 1 77J N N N 0 1 N N N 89.039 64.030 15.181 -1.545 2.797 0.000 N 77J 2 77J O O O 0 1 N N N 90.757 62.580 15.198 -3.731 3.250 -0.002 O 77J 3 77J S S S 0 1 N N N 87.206 65.883 15.461 1.127 2.381 0.004 S 77J 4 77J C1 C1 C 0 1 N N N 87.610 62.526 13.473 -2.099 0.134 0.001 C1 77J 5 77J N1 N1 N 0 1 N N N 87.071 63.709 13.920 -0.833 0.572 -0.001 N1 77J 6 77J O1 O1 O 0 1 N N N 81.987 67.899 13.238 6.152 -1.689 -0.002 O1 77J 7 77J C2 C2 C 0 1 N N N 88.858 62.092 13.860 -3.143 1.048 -0.008 C2 77J 8 77J N2 N2 N 0 1 N N N 83.089 67.283 13.824 5.505 -0.430 0.002 N2 77J 9 77J O2 O2 O 0 1 N N N 83.761 66.184 11.987 3.502 -1.383 -0.005 O2 77J 10 77J C3 C3 C 0 1 N N N 89.631 62.872 14.764 -2.840 2.417 -0.003 C3 77J 11 77J C4 C4 C 0 1 Y N N 86.757 61.705 12.599 -2.383 -1.320 0.001 C4 77J 12 77J C5 C5 C 0 1 Y N N 85.585 62.229 12.059 -1.333 -2.239 -0.001 C5 77J 13 77J C6 C6 C 0 1 Y N N 84.743 61.430 11.307 -1.604 -3.592 -0.002 C6 77J 14 77J C7 C7 C 0 1 Y N N 85.055 60.109 11.078 -2.913 -4.038 0.000 C7 77J 15 77J C8 C8 C 0 1 Y N N 86.220 59.583 11.597 -3.959 -3.132 0.002 C8 77J 16 77J C9 C9 C 0 1 Y N N 87.067 60.373 12.350 -3.700 -1.776 0.008 C9 77J 17 77J C10 C10 C 0 1 N N N 85.514 65.921 14.808 1.954 0.771 -0.001 C10 77J 18 77J C11 C11 C 0 1 N N N 85.421 66.787 13.581 3.470 0.977 0.003 C11 77J 19 77J C12 C12 C 0 1 N N N 84.010 66.726 13.056 4.159 -0.364 -0.001 C12 77J 20 77J HN HN H 0 1 N N N 89.530 64.625 15.817 -1.317 3.740 0.004 HN 77J 21 77J HO1 HO1 H 0 1 N N N 81.928 67.642 12.325 7.118 -1.635 0.000 HO1 77J 22 77J H2 H2 H 0 1 N N N 89.249 61.161 13.478 -4.169 0.711 -0.007 H2 77J 23 77J HN2 HN2 H 0 1 N N N 83.184 67.262 14.819 6.030 0.386 0.006 HN2 77J 24 77J H5 H5 H 0 1 N N N 85.332 63.265 12.228 -0.310 -1.891 -0.003 H5 77J 25 77J H6 H6 H 0 1 N N N 83.834 61.845 10.897 -0.792 -4.304 -0.004 H6 77J 26 77J H7 H7 H 0 1 N N N 84.391 59.488 10.495 -3.120 -5.098 -0.000 H7 77J 27 77J H8 H8 H 0 1 N N N 86.471 58.549 11.414 -4.979 -3.486 0.003 H8 77J 28 77J H9 H9 H 0 1 N N N 87.978 59.952 12.749 -4.517 -1.070 0.014 H9 77J 29 77J H10 H10 H 0 1 N N N 85.207 64.897 14.548 1.661 0.210 0.887 H10 77J 30 77J H10A H10A H 0 0 N N N 84.841 66.321 15.581 1.664 0.216 -0.893 H10A 77J 31 77J H11 H11 H 0 1 N N N 85.676 67.825 13.840 3.763 1.538 -0.884 H11 77J 32 77J H11A H11A H 0 0 N N N 86.118 66.419 12.814 3.759 1.531 0.896 H11A 77J 33 # 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 77J C N SING N N 1 77J C S SING N N 2 77J C N1 DOUB N N 3 77J N C3 SING N N 4 77J O C3 DOUB N N 5 77J S C10 SING N N 6 77J C1 N1 SING N N 7 77J C1 C2 DOUB N N 8 77J C1 C4 SING N N 9 77J O1 N2 SING N N 10 77J C2 C3 SING N N 11 77J N2 C12 SING N N 12 77J O2 C12 DOUB N N 13 77J C4 C5 DOUB Y N 14 77J C4 C9 SING Y N 15 77J C5 C6 SING Y N 16 77J C6 C7 DOUB Y N 17 77J C7 C8 SING Y N 18 77J C8 C9 DOUB Y N 19 77J C10 C11 SING N N 20 77J C11 C12 SING N N 21 77J N HN SING N N 22 77J O1 HO1 SING N N 23 77J C2 H2 SING N N 24 77J N2 HN2 SING N N 25 77J C5 H5 SING N N 26 77J C6 H6 SING N N 27 77J C7 H7 SING N N 28 77J C8 H8 SING N N 29 77J C9 H9 SING N N 30 77J C10 H10 SING N N 31 77J C10 H10A SING N N 32 77J C11 H11 SING N N 33 77J C11 H11A SING N N 34 # 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 77J SMILES ACDLabs 12.01 "C=1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O" 77J InChI InChI 1.03 "InChI=1S/C13H13N3O3S/c17-11(16-19)6-7-20-13-14-10(8-12(18)15-13)9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H,16,17)(H,14,15,18)" 77J InChIKey InChI 1.03 WNPFBIDOQFZHQF-UHFFFAOYSA-N 77J SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2" 77J SMILES CACTVS 3.385 "ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2" 77J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO" 77J SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO" # 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 77J "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide" 77J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-oxidanyl-3-[(6-oxidanylidene-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 77J "Create component" 2016-03-09 EBI 77J "Initial release" 2017-03-29 RCSB #