data_SB8 # _chem_comp.id SB8 _chem_comp.name "2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SB-543668 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-15 _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 285.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SB8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AIA _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 SB8 C1 C1 C 0 1 Y N N -4.910 25.153 -3.203 1.240 -2.891 -0.207 C1 SB8 1 SB8 C2 C2 C 0 1 Y N N -5.787 25.370 -2.106 1.561 -1.534 -0.129 C2 SB8 2 SB8 C3 C3 C 0 1 Y N N -5.293 26.002 -0.939 0.566 -0.603 0.176 C3 SB8 3 SB8 C4 C4 C 0 1 Y N N -3.939 26.414 -0.839 -0.729 -1.033 0.410 C4 SB8 4 SB8 C5 C5 C 0 1 Y N N -3.079 26.188 -1.948 -1.038 -2.384 0.329 C5 SB8 5 SB8 C6 C6 C 0 1 Y N N -3.563 25.560 -3.122 -0.056 -3.307 0.022 C6 SB8 6 SB8 C7 C7 C 0 1 N N N -7.197 24.934 -2.205 2.947 -1.085 -0.373 C7 SB8 7 SB8 O8 O8 O 0 1 N N N -8.096 25.752 -2.028 3.780 -1.874 -0.776 O8 SB8 8 SB8 C9 C9 C 0 1 Y N N -7.533 23.508 -2.485 3.322 0.323 -0.127 C9 SB8 9 SB8 C10 C10 C 0 1 Y N N -6.966 22.412 -1.749 4.281 0.945 -0.930 C10 SB8 10 SB8 C11 C11 C 0 1 Y N N -7.325 21.081 -2.057 4.621 2.261 -0.699 C11 SB8 11 SB8 C12 C12 C 0 1 Y N N -8.326 20.829 -3.187 4.023 2.962 0.334 C12 SB8 12 SB8 C13 C13 C 0 1 Y N N -8.855 21.933 -3.883 3.077 2.351 1.137 C13 SB8 13 SB8 C14 C14 C 0 1 Y N N -8.461 23.245 -3.535 2.722 1.037 0.913 C14 SB8 14 SB8 O24 O24 O 0 1 N N N -3.522 27.043 0.365 -1.700 -0.131 0.712 O24 SB8 15 SB8 C25 C25 C 0 1 N N N -4.475 27.226 1.419 -2.910 -0.870 0.888 C25 SB8 16 SB8 C26 C26 C 0 1 N N N -3.805 27.911 2.612 -4.049 0.092 1.232 C26 SB8 17 SB8 N29 N29 N 0 1 N N N -3.427 29.285 2.281 -4.299 0.980 0.094 N29 SB8 18 SB8 O32 O32 O 0 1 N N N -4.409 30.282 2.158 -3.867 2.328 0.139 O32 SB8 19 SB8 C34 C34 C 0 1 N N N -2.107 29.552 2.103 -4.941 0.515 -0.996 C34 SB8 20 SB8 O35 O35 O 0 1 N N N -1.670 30.536 1.531 -5.148 1.250 -1.938 O35 SB8 21 SB8 H1 H1 H 0 1 N N N -5.276 24.666 -4.122 2.005 -3.615 -0.446 H1 SB8 22 SB8 H3 H3 H 0 1 N N N -5.976 26.176 -0.091 0.808 0.447 0.239 H3 SB8 23 SB8 H5 H5 H 0 1 N N N -2.023 26.503 -1.896 -2.051 -2.716 0.508 H5 SB8 24 SB8 H6 H6 H 0 1 N N N -2.887 25.387 -3.977 -0.303 -4.357 -0.039 H6 SB8 25 SB8 H10 H10 H 0 1 N N N -6.244 22.595 -0.935 4.748 0.398 -1.736 H10 SB8 26 SB8 H11 H11 H 0 1 N N N -6.853 20.287 -1.452 5.359 2.744 -1.322 H11 SB8 27 SB8 H12 H12 H 0 1 N N N -8.673 19.831 -3.506 4.297 3.992 0.513 H12 SB8 28 SB8 H13 H13 H 0 1 N N N -9.577 21.770 -4.700 2.614 2.904 1.941 H13 SB8 29 SB8 H14 H14 H 0 1 N N N -8.890 24.089 -4.100 1.983 0.562 1.540 H14 SB8 30 SB8 H251 1H25 H 0 0 N N N -5.380 27.777 1.073 -2.783 -1.587 1.698 H251 SB8 31 SB8 H252 2H25 H 0 0 N N N -4.968 26.269 1.708 -3.149 -1.401 -0.034 H252 SB8 32 SB8 H261 1H26 H 0 0 N N N -4.445 27.868 3.524 -3.772 0.686 2.103 H261 SB8 33 SB8 H262 2H26 H 0 0 N N N -2.935 27.324 2.988 -4.951 -0.478 1.453 H262 SB8 34 SB8 H32 H32 H 0 1 N N N -4.163 31.174 1.943 -4.127 2.733 -0.699 H32 SB8 35 SB8 H34 H34 H 0 1 N N N -1.297 28.895 2.464 -5.270 -0.513 -1.031 H34 SB8 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 SB8 C1 C2 SING Y N 1 SB8 C1 C6 DOUB Y N 2 SB8 C1 H1 SING N N 3 SB8 C2 C3 DOUB Y N 4 SB8 C2 C7 SING N N 5 SB8 C3 C4 SING Y N 6 SB8 C3 H3 SING N N 7 SB8 C4 C5 DOUB Y N 8 SB8 C4 O24 SING N N 9 SB8 C5 C6 SING Y N 10 SB8 C5 H5 SING N N 11 SB8 C6 H6 SING N N 12 SB8 C7 O8 DOUB N N 13 SB8 C7 C9 SING N N 14 SB8 C9 C10 SING Y N 15 SB8 C9 C14 DOUB Y N 16 SB8 C10 C11 DOUB Y N 17 SB8 C10 H10 SING N N 18 SB8 C11 C12 SING Y N 19 SB8 C11 H11 SING N N 20 SB8 C12 C13 DOUB Y N 21 SB8 C12 H12 SING N N 22 SB8 C13 C14 SING Y N 23 SB8 C13 H13 SING N N 24 SB8 C14 H14 SING N N 25 SB8 O24 C25 SING N N 26 SB8 C25 C26 SING N N 27 SB8 C25 H251 SING N N 28 SB8 C25 H252 SING N N 29 SB8 C26 N29 SING N N 30 SB8 C26 H261 SING N N 31 SB8 C26 H262 SING N N 32 SB8 N29 O32 SING N N 33 SB8 N29 C34 SING N N 34 SB8 O32 H32 SING N N 35 SB8 C34 O35 DOUB N N 36 SB8 C34 H34 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 SB8 SMILES ACDLabs 10.04 "O=CN(O)CCOc1cc(ccc1)C(=O)c2ccccc2" SB8 SMILES_CANONICAL CACTVS 3.341 "ON(CCOc1cccc(c1)C(=O)c2ccccc2)C=O" SB8 SMILES CACTVS 3.341 "ON(CCOc1cccc(c1)C(=O)c2ccccc2)C=O" SB8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)c2cccc(c2)OCCN(C=O)O" SB8 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)c2cccc(c2)OCCN(C=O)O" SB8 InChI InChI 1.03 "InChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2" SB8 InChIKey InChI 1.03 ZHFKBNAHHTUQBH-UHFFFAOYSA-N # # 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 SB8 "SYSTEMATIC NAME" ACDLabs 10.04 "N-hydroxy-N-{2-[3-(phenylcarbonyl)phenoxy]ethyl}formamide" SB8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-hydroxy-N-[2-[3-(phenylcarbonyl)phenoxy]ethyl]methanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SB8 "Create component" 2005-08-15 RCSB SB8 "Modify descriptor" 2011-06-04 RCSB SB8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SB8 _pdbx_chem_comp_synonyms.name SB-543668 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##