data_5OG # _chem_comp.id 5OG _chem_comp.name Belinostat _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _chem_comp.pdbx_modified_date 2016-07-22 _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 318.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OG _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 5EEN _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 5OG O3 O1 O 0 1 N N N 28.333 145.221 53.113 4.615 -1.146 -1.213 O3 5OG 1 5OG C12 C1 C 0 1 N N N 27.745 145.647 54.034 4.751 -0.344 -0.308 C12 5OG 2 5OG N2 N1 N 0 1 N N N 26.333 145.420 54.187 5.966 -0.147 0.241 N2 5OG 3 5OG O4 O2 O 0 1 N N N 25.751 144.727 53.239 7.084 -0.872 -0.236 O4 5OG 4 5OG C11 C2 C 0 1 N N N 28.379 146.433 55.153 3.595 0.410 0.182 C11 5OG 5 5OG C10 C3 C 0 1 N N N 29.562 146.094 55.633 2.381 0.217 -0.370 C10 5OG 6 5OG C9 C4 C 0 1 Y N N 30.201 146.518 56.888 1.219 0.975 0.122 C9 5OG 7 5OG C8 C5 C 0 1 Y N N 31.381 145.920 57.344 -0.042 0.778 -0.449 C8 5OG 8 5OG C13 C6 C 0 1 Y N N 29.681 147.535 57.688 1.370 1.894 1.166 C13 5OG 9 5OG C14 C7 C 0 1 Y N N 30.313 147.912 58.866 0.277 2.600 1.621 C14 5OG 10 5OG C15 C8 C 0 1 Y N N 31.472 147.296 59.277 -0.967 2.402 1.048 C15 5OG 11 5OG C7 C9 C 0 1 Y N N 32.014 146.262 58.516 -1.126 1.492 0.018 C7 5OG 12 5OG S S1 S 0 1 N N N 33.513 145.549 59.082 -2.716 1.244 -0.699 S 5OG 13 5OG O1 O3 O 0 1 N N N 33.375 144.774 60.530 -3.416 2.473 -0.556 O1 5OG 14 5OG O2 O4 O 0 1 N N N 33.897 144.267 58.160 -2.497 0.616 -1.955 O2 5OG 15 5OG N1 N2 N 0 1 N N N 34.786 146.555 59.046 -3.512 0.140 0.244 N1 5OG 16 5OG C1 C10 C 0 1 Y N N 34.938 147.648 58.167 -3.020 -1.163 0.360 C1 5OG 17 5OG C6 C11 C 0 1 Y N N 35.488 147.491 56.880 -3.175 -2.061 -0.689 C6 5OG 18 5OG C5 C12 C 0 1 Y N N 35.595 148.566 56.029 -2.683 -3.346 -0.573 C5 5OG 19 5OG C4 C13 C 0 1 Y N N 35.148 149.821 56.412 -2.037 -3.739 0.585 C4 5OG 20 5OG C3 C14 C 0 1 Y N N 34.591 149.985 57.662 -1.882 -2.847 1.631 C3 5OG 21 5OG C2 C15 C 0 1 Y N N 34.475 148.919 58.526 -2.371 -1.561 1.521 C2 5OG 22 5OG H1 H1 H 0 1 N N N 25.824 145.771 54.973 6.074 0.493 0.962 H1 5OG 23 5OG H2 H2 H 0 1 N N N 26.395 144.480 52.586 7.912 -0.663 0.218 H2 5OG 24 5OG H3 H3 H 0 1 N N N 27.859 147.284 55.568 3.716 1.122 0.985 H3 5OG 25 5OG H4 H4 H 0 1 N N N 30.137 145.414 55.022 2.260 -0.495 -1.174 H4 5OG 26 5OG H5 H5 H 0 1 N N N 31.822 145.142 56.738 -0.167 0.068 -1.253 H5 5OG 27 5OG H6 H6 H 0 1 N N N 28.773 148.037 57.387 2.340 2.049 1.614 H6 5OG 28 5OG H7 H7 H 0 1 N N N 29.888 148.701 59.469 0.392 3.309 2.428 H7 5OG 29 5OG H8 H8 H 0 1 N N N 31.961 147.613 60.187 -1.819 2.959 1.409 H8 5OG 30 5OG H9 H9 H 0 1 N N N 35.581 145.971 58.882 -4.320 0.397 0.715 H9 5OG 31 5OG H10 H10 H 0 1 N N N 35.829 146.518 56.559 -3.680 -1.755 -1.593 H10 5OG 32 5OG H11 H11 H 0 1 N N N 36.032 148.431 55.051 -2.802 -4.045 -1.388 H11 5OG 33 5OG H12 H12 H 0 1 N N N 35.235 150.661 55.739 -1.654 -4.745 0.673 H12 5OG 34 5OG H13 H13 H 0 1 N N N 34.242 150.960 57.967 -1.377 -3.158 2.534 H13 5OG 35 5OG H14 H14 H 0 1 N N N 34.020 149.066 59.495 -2.245 -0.863 2.336 H14 5OG 36 # 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 5OG O3 C12 DOUB N N 1 5OG O4 N2 SING N N 2 5OG C12 N2 SING N N 3 5OG C12 C11 SING N N 4 5OG C11 C10 DOUB N E 5 5OG C10 C9 SING N N 6 5OG C5 C4 DOUB Y N 7 5OG C5 C6 SING Y N 8 5OG C4 C3 SING Y N 9 5OG C6 C1 DOUB Y N 10 5OG C9 C8 DOUB Y N 11 5OG C9 C13 SING Y N 12 5OG C8 C7 SING Y N 13 5OG C3 C2 DOUB Y N 14 5OG C13 C14 DOUB Y N 15 5OG O2 S DOUB N N 16 5OG C1 C2 SING Y N 17 5OG C1 N1 SING N N 18 5OG C7 S SING N N 19 5OG C7 C15 DOUB Y N 20 5OG C14 C15 SING Y N 21 5OG N1 S SING N N 22 5OG S O1 DOUB N N 23 5OG N2 H1 SING N N 24 5OG O4 H2 SING N N 25 5OG C11 H3 SING N N 26 5OG C10 H4 SING N N 27 5OG C8 H5 SING N N 28 5OG C13 H6 SING N N 29 5OG C14 H7 SING N N 30 5OG C15 H8 SING N N 31 5OG N1 H9 SING N N 32 5OG C6 H10 SING N N 33 5OG C5 H11 SING N N 34 5OG C4 H12 SING N N 35 5OG C3 H13 SING N N 36 5OG C2 H14 SING N N 37 # 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 5OG InChI InChI 1.03 "InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+" 5OG InChIKey InChI 1.03 NCNRHFGMJRPRSK-MDZDMXLPSA-N 5OG SMILES_CANONICAL CACTVS 3.385 "ONC(=O)\C=C\c1cccc(c1)[S](=O)(=O)Nc2ccccc2" 5OG SMILES CACTVS 3.385 "ONC(=O)C=Cc1cccc(c1)[S](=O)(=O)Nc2ccccc2" 5OG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)NS(=O)(=O)c2cccc(c2)/C=C/C(=O)NO" 5OG SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)NS(=O)(=O)c2cccc(c2)C=CC(=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 5OG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{E})-~{N}-oxidanyl-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5OG "Create component" 2015-10-29 RCSB 5OG "Initial release" 2016-07-27 RCSB #