data_S69 # _chem_comp.id S69 _chem_comp.name "N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-03 _chem_comp.pdbx_modified_date 2011-11-11 _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 S69 _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 3POO _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 S69 C1 C1 C 0 1 Y N N 29.533 11.624 0.141 -3.611 0.985 -0.249 C1 S69 1 S69 C2 C2 C 0 1 N N N 28.969 10.292 -0.100 -2.391 1.816 0.057 C2 S69 2 S69 C3 C3 C 0 1 N N N 27.464 10.243 -0.031 -1.157 0.962 -0.070 C3 S69 3 S69 O4 O4 O 0 1 N N N 26.836 10.274 1.060 -1.257 -0.207 -0.380 O4 S69 4 S69 N5 N5 N 0 1 N N N 26.722 10.160 -1.273 0.059 1.496 0.159 N5 S69 5 S69 N6 N6 N 0 1 N N N 25.390 10.118 -1.196 1.207 0.702 0.041 N6 S69 6 S69 C7 C7 C 0 1 N N N 24.936 10.289 -2.520 2.378 1.217 0.262 C7 S69 7 S69 C8 C8 C 0 1 Y N N 23.422 10.283 -2.685 3.585 0.382 0.137 C8 S69 8 S69 C9 C9 C 0 1 Y N N 29.017 12.697 -0.545 -4.079 0.899 -1.547 C9 S69 9 S69 C10 C10 C 0 1 Y N N 29.535 13.983 -0.334 -5.195 0.133 -1.833 C10 S69 10 S69 C11 C11 C 0 1 Y N N 30.557 14.173 0.565 -5.844 -0.548 -0.821 C11 S69 11 S69 C12 C12 C 0 1 Y N N 31.058 13.108 1.237 -5.376 -0.463 0.482 C12 S69 12 S69 O13 O13 O 0 1 N N N 32.089 13.337 2.126 -6.012 -1.132 1.479 O13 S69 13 S69 C14 C14 C 0 1 N N N 32.652 12.236 2.821 -7.157 -1.905 1.113 C14 S69 14 S69 C15 C15 C 0 1 Y N N 30.545 11.804 1.042 -4.257 0.306 0.766 C15 S69 15 S69 C16 C16 C 0 1 Y N N 22.927 10.378 -4.014 4.847 0.931 0.380 C16 S69 16 S69 C17 C17 C 0 1 N N N 23.897 10.475 -5.205 4.975 2.381 0.771 C17 S69 17 S69 C18 C18 C 0 1 Y N N 21.536 10.390 -4.237 5.973 0.146 0.262 C18 S69 18 S69 C19 C19 C 0 1 Y N N 20.676 10.307 -3.155 5.860 -1.191 -0.098 C19 S69 19 S69 O20 O20 O 0 1 N N N 19.330 10.312 -3.394 6.975 -1.957 -0.213 O20 S69 20 S69 C21 C21 C 0 1 Y N N 21.158 10.215 -1.834 4.612 -1.746 -0.341 C21 S69 21 S69 C22 C22 C 0 1 Y N N 22.576 10.205 -1.612 3.473 -0.970 -0.221 C22 S69 22 S69 O23 O23 O 0 1 N N N 23.032 10.131 -0.335 2.250 -1.514 -0.453 O23 S69 23 S69 H2 H2 H 0 1 N N N 29.274 9.971 -1.107 -2.332 2.648 -0.645 H2 S69 24 S69 H2A H2A H 0 1 N N N 29.367 9.611 0.666 -2.462 2.203 1.074 H2A S69 25 S69 HN5 HN5 H 0 1 N N N 27.191 10.135 -2.156 0.139 2.431 0.407 HN5 S69 26 S69 H7 H7 H 0 1 N N N 25.611 10.415 -3.354 2.468 2.257 0.538 H7 S69 27 S69 H9 H9 H 0 1 N N N 28.211 12.550 -1.248 -3.573 1.431 -2.339 H9 S69 28 S69 H10 H10 H 0 1 N N N 29.131 14.824 -0.878 -5.559 0.067 -2.847 H10 S69 29 S69 H11 H11 H 0 1 N N N 30.957 15.162 0.734 -6.715 -1.146 -1.045 H11 S69 30 S69 H14 H14 H 0 1 N N N 33.455 12.592 3.483 -7.569 -2.386 2.000 H14 S69 31 S69 H14A H14A H 0 0 N N N 31.873 11.744 3.422 -7.910 -1.252 0.672 H14A S69 32 S69 H14B H14B H 0 0 N N N 33.065 11.518 2.097 -6.866 -2.666 0.389 H14B S69 33 S69 H15 H15 H 0 1 N N N 30.945 10.967 1.594 -3.888 0.370 1.779 H15 S69 34 S69 H17 H17 H 0 1 N N N 24.135 9.464 -5.568 4.928 2.470 1.857 H17 S69 35 S69 H17A H17A H 0 0 N N N 23.427 11.054 -6.014 5.929 2.770 0.416 H17A S69 36 S69 H17B H17B H 0 0 N N N 24.822 10.976 -4.884 4.160 2.951 0.325 H17B S69 37 S69 H18 H18 H 0 1 N N N 21.145 10.463 -5.241 6.948 0.572 0.451 H18 S69 38 S69 HO20 HO20 H 0 0 N N N 18.861 10.250 -2.570 7.232 -2.404 0.606 HO20 S69 39 S69 H21 H21 H 0 1 N N N 20.472 10.153 -1.002 4.529 -2.786 -0.621 H21 S69 40 S69 HO23 HO23 H 0 0 N N N 22.295 10.084 0.263 1.960 -1.451 -1.373 HO23 S69 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 S69 C1 C15 SING Y N 1 S69 C2 C1 SING N N 2 S69 C2 C3 SING N N 3 S69 C2 H2 SING N N 4 S69 C2 H2A SING N N 5 S69 C3 O4 DOUB N N 6 S69 N5 C3 SING N N 7 S69 N5 N6 SING N N 8 S69 N5 HN5 SING N N 9 S69 C7 N6 DOUB N E 10 S69 C7 H7 SING N N 11 S69 C8 C7 SING N N 12 S69 C8 C22 SING Y N 13 S69 C9 C1 DOUB Y N 14 S69 C9 C10 SING Y N 15 S69 C9 H9 SING N N 16 S69 C10 C11 DOUB Y N 17 S69 C10 H10 SING N N 18 S69 C11 C12 SING Y N 19 S69 C11 H11 SING N N 20 S69 C12 O13 SING N N 21 S69 O13 C14 SING N N 22 S69 C14 H14 SING N N 23 S69 C14 H14A SING N N 24 S69 C14 H14B SING N N 25 S69 C15 C12 DOUB Y N 26 S69 C15 H15 SING N N 27 S69 C16 C8 DOUB Y N 28 S69 C17 C16 SING N N 29 S69 C17 H17 SING N N 30 S69 C17 H17A SING N N 31 S69 C17 H17B SING N N 32 S69 C18 C16 SING Y N 33 S69 C18 C19 DOUB Y N 34 S69 C18 H18 SING N N 35 S69 C19 C21 SING Y N 36 S69 O20 C19 SING N N 37 S69 O20 HO20 SING N N 38 S69 C21 C22 DOUB Y N 39 S69 C21 H21 SING N N 40 S69 C22 O23 SING N N 41 S69 O23 HO23 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 S69 SMILES ACDLabs 12.01 "O=C(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2" S69 SMILES_CANONICAL CACTVS 3.370 "COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1" S69 SMILES CACTVS 3.370 "COc1cccc(CC(=O)NN=Cc2c(C)cc(O)cc2O)c1" S69 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O" S69 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1C=NNC(=O)Cc2cccc(c2)OC)O)O" S69 InChI InChI 1.03 "InChI=1S/C17H18N2O4/c1-11-6-13(20)9-16(21)15(11)10-18-19-17(22)8-12-4-3-5-14(7-12)23-2/h3-7,9-10,20-21H,8H2,1-2H3,(H,19,22)/b18-10+" S69 InChIKey InChI 1.03 BVOFXQXPHVPLFB-VCHYOVAHSA-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 S69 "SYSTEMATIC NAME" ACDLabs 12.01 "N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide" S69 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(E)-(2,4-dihydroxy-6-methyl-phenyl)methylideneamino]-2-(3-methoxyphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S69 "Create component" 2010-12-03 RCSB S69 "Modify descriptor" 2011-06-04 RCSB #