data_5OJ # _chem_comp.id 5OJ _chem_comp.name "4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HPOB _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _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 314.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OJ _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 5EF7 _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 5OJ O4 O1 O 0 1 N N N -8.877 14.887 27.829 0.734 -0.776 0.023 O4 5OJ 1 5OJ C7 C1 C 0 1 N N N -8.065 15.746 28.116 1.160 0.301 -0.335 C7 5OJ 2 5OJ N2 N1 N 0 1 N N N -7.477 15.677 29.415 2.485 0.477 -0.510 N2 5OJ 3 5OJ C14 C2 C 0 1 N N N -7.825 14.613 30.388 2.991 1.745 -1.041 C14 5OJ 4 5OJ C15 C3 C 0 1 N N N -7.101 13.250 30.091 3.276 2.705 0.115 C15 5OJ 5 5OJ O3 O2 O 0 1 N N N -7.579 12.323 31.022 4.336 2.182 0.919 O3 5OJ 6 5OJ C8 C4 C 0 1 Y N N -6.476 16.669 29.854 3.376 -0.551 -0.185 C8 5OJ 7 5OJ C13 C5 C 0 1 Y N N -6.787 18.031 30.084 3.545 -0.933 1.139 C13 5OJ 8 5OJ C12 C6 C 0 1 Y N N -5.812 18.938 30.502 4.426 -1.948 1.457 C12 5OJ 9 5OJ C11 C7 C 0 1 Y N N -4.494 18.535 30.721 5.140 -2.584 0.457 C11 5OJ 10 5OJ C10 C8 C 0 1 Y N N -4.176 17.202 30.505 4.974 -2.206 -0.863 C10 5OJ 11 5OJ C9 C9 C 0 1 Y N N -5.140 16.287 30.080 4.090 -1.196 -1.187 C9 5OJ 12 5OJ C6 C10 C 0 1 N N N -7.728 16.826 27.071 0.208 1.442 -0.588 C6 5OJ 13 5OJ C5 C11 C 0 1 Y N N -7.955 16.469 25.605 -1.204 0.985 -0.327 C5 5OJ 14 5OJ C4 C12 C 0 1 Y N N -8.636 17.313 24.728 -1.748 1.116 0.938 C4 5OJ 15 5OJ C3 C13 C 0 1 Y N N -8.851 16.998 23.394 -3.040 0.700 1.184 C3 5OJ 16 5OJ C16 C14 C 0 1 Y N N -7.502 15.276 25.043 -1.953 0.442 -1.356 C16 5OJ 17 5OJ C17 C15 C 0 1 Y N N -7.708 14.947 23.709 -3.247 0.022 -1.124 C17 5OJ 18 5OJ C2 C16 C 0 1 Y N N -8.392 15.803 22.847 -3.799 0.146 0.152 C2 5OJ 19 5OJ C1 C17 C 0 1 N N N -8.569 15.424 21.413 -5.185 -0.301 0.407 C1 5OJ 20 5OJ O1 O3 O 0 1 N N N -8.784 16.207 20.512 -5.665 -0.188 1.518 O1 5OJ 21 5OJ N1 N2 N 0 1 N N N -8.406 14.007 21.138 -5.916 -0.836 -0.591 N1 5OJ 22 5OJ O2 O4 O 0 1 N N N -8.544 13.647 19.863 -7.243 -1.265 -0.346 O2 5OJ 23 5OJ H1 H1 H 0 1 N N N -7.538 14.951 31.395 3.910 1.565 -1.599 H1 5OJ 24 5OJ H2 H2 H 0 1 N N N -8.912 14.448 30.353 2.245 2.186 -1.703 H2 5OJ 25 5OJ H3 H3 H 0 1 N N N -7.333 12.914 29.070 3.568 3.677 -0.282 H3 5OJ 26 5OJ H4 H4 H 0 1 N N N -6.013 13.368 30.200 2.379 2.816 0.725 H4 5OJ 27 5OJ H5 H5 H 0 1 N N N -7.163 11.482 30.874 4.571 2.740 1.673 H5 5OJ 28 5OJ H6 H6 H 0 1 N N N -7.799 18.375 29.933 2.988 -0.436 1.920 H6 5OJ 29 5OJ H7 H7 H 0 1 N N N -6.083 19.972 30.659 4.558 -2.246 2.486 H7 5OJ 30 5OJ H8 H8 H 0 1 N N N -3.744 19.240 31.049 5.828 -3.377 0.708 H8 5OJ 31 5OJ H9 H9 H 0 1 N N N -3.163 16.866 30.669 5.534 -2.704 -1.641 H9 5OJ 32 5OJ H10 H10 H 0 1 N N N -4.853 15.258 29.920 3.957 -0.904 -2.219 H10 5OJ 33 5OJ H11 H11 H 0 1 N N N -6.665 17.081 27.189 0.450 2.272 0.076 H11 5OJ 34 5OJ H12 H12 H 0 1 N N N -8.344 17.709 27.296 0.299 1.768 -1.624 H12 5OJ 35 5OJ H13 H13 H 0 1 N N N -9.012 18.253 25.104 -1.159 1.544 1.736 H13 5OJ 36 5OJ H14 H14 H 0 1 N N N -9.386 17.695 22.766 -3.463 0.802 2.172 H14 5OJ 37 5OJ H15 H15 H 0 1 N N N -6.968 14.578 25.671 -1.524 0.346 -2.342 H15 5OJ 38 5OJ H16 H16 H 0 1 N N N -7.330 14.008 23.332 -3.831 -0.401 -1.928 H16 5OJ 39 5OJ H17 H17 H 0 1 N N N -8.203 13.345 21.859 -5.532 -0.927 -1.478 H17 5OJ 40 5OJ H18 H18 H 0 1 N N N -8.721 14.416 19.334 -7.686 -1.634 -1.122 H18 5OJ 41 # # 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 5OJ O2 N1 SING N N 1 5OJ O1 C1 DOUB N N 2 5OJ N1 C1 SING N N 3 5OJ C1 C2 SING N N 4 5OJ C2 C3 DOUB Y N 5 5OJ C2 C17 SING Y N 6 5OJ C3 C4 SING Y N 7 5OJ C17 C16 DOUB Y N 8 5OJ C4 C5 DOUB Y N 9 5OJ C16 C5 SING Y N 10 5OJ C5 C6 SING N N 11 5OJ C6 C7 SING N N 12 5OJ O4 C7 DOUB N N 13 5OJ C7 N2 SING N N 14 5OJ N2 C8 SING N N 15 5OJ N2 C14 SING N N 16 5OJ C8 C9 DOUB Y N 17 5OJ C8 C13 SING Y N 18 5OJ C9 C10 SING Y N 19 5OJ C13 C12 DOUB Y N 20 5OJ C15 C14 SING N N 21 5OJ C15 O3 SING N N 22 5OJ C12 C11 SING Y N 23 5OJ C10 C11 DOUB Y N 24 5OJ C14 H1 SING N N 25 5OJ C14 H2 SING N N 26 5OJ C15 H3 SING N N 27 5OJ C15 H4 SING N N 28 5OJ O3 H5 SING N N 29 5OJ C13 H6 SING N N 30 5OJ C12 H7 SING N N 31 5OJ C11 H8 SING N N 32 5OJ C10 H9 SING N N 33 5OJ C9 H10 SING N N 34 5OJ C6 H11 SING N N 35 5OJ C6 H12 SING N N 36 5OJ C4 H13 SING N N 37 5OJ C3 H14 SING N N 38 5OJ C16 H15 SING N N 39 5OJ C17 H16 SING N N 40 5OJ N1 H17 SING N N 41 5OJ O2 H18 SING N N 42 # # 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 5OJ InChI InChI 1.03 "InChI=1S/C17H18N2O4/c20-11-10-19(15-4-2-1-3-5-15)16(21)12-13-6-8-14(9-7-13)17(22)18-23/h1-9,20,23H,10-12H2,(H,18,22)" 5OJ InChIKey InChI 1.03 RFAZNTABYJYOAR-UHFFFAOYSA-N 5OJ SMILES_CANONICAL CACTVS 3.385 "OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2" 5OJ SMILES CACTVS 3.385 "OCCN(C(=O)Cc1ccc(cc1)C(=O)NO)c2ccccc2" 5OJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO" 5OJ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)N(CCO)C(=O)Cc2ccc(cc2)C(=O)NO" # _pdbx_chem_comp_identifier.comp_id 5OJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "4-[2-[2-hydroxyethyl(phenyl)amino]-2-oxidanylidene-ethyl]-~{N}-oxidanyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5OJ "Create component" 2015-10-29 RCSB 5OJ "Initial release" 2016-07-27 RCSB 5OJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5OJ _pdbx_chem_comp_synonyms.name HPOB _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##