data_1SB # _chem_comp.id 1SB _chem_comp.name "N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-20 _chem_comp.pdbx_modified_date 2011-09-16 _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 284.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SB _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 3OVV _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 1SB C1 C1 C 0 1 Y N N -7.194 -5.373 20.108 3.258 -0.977 0.103 C1 1SB 1 1SB N1 N1 N 0 1 N N N -8.837 -8.246 18.805 -0.396 -1.488 -0.431 N1 1SB 2 1SB O1 O1 O 0 1 N N N -8.671 -8.028 20.980 0.877 0.130 0.398 O1 1SB 3 1SB C2 C2 C 0 1 N N N -8.504 -5.951 19.813 2.060 -1.770 -0.351 C2 1SB 4 1SB N2 N2 N 0 1 N N N -8.818 -9.648 18.740 -1.562 -0.748 -0.197 N2 1SB 5 1SB O2 O2 O 0 1 N N N -5.512 -2.879 21.978 5.631 1.441 -1.224 O2 1SB 6 1SB C3 C3 C 0 1 N N N -8.573 -7.492 19.884 0.806 -0.974 -0.101 C3 1SB 7 1SB O3 O3 O 0 1 N N N -8.754 -15.755 16.535 -7.385 1.718 0.417 O3 1SB 8 1SB C4 C4 C 0 1 N N N -8.926 -10.127 17.553 -2.719 -1.242 -0.515 C4 1SB 9 1SB C5 C5 C 0 1 Y N N -8.894 -11.635 17.458 -3.947 -0.464 -0.270 C5 1SB 10 1SB C6 C6 C 0 1 Y N N -6.108 -5.924 19.475 3.716 -1.100 1.402 C6 1SB 11 1SB C7 C7 C 0 1 Y N N -4.829 -5.492 19.655 4.814 -0.373 1.822 C7 1SB 12 1SB C8 C8 C 0 1 Y N N -4.638 -4.491 20.549 5.457 0.479 0.945 C8 1SB 13 1SB C9 C9 C 0 1 Y N N -5.723 -3.919 21.151 5.000 0.604 -0.359 C9 1SB 14 1SB C10 C10 C 0 1 N N N -6.634 -2.178 22.603 6.759 2.162 -0.724 C10 1SB 15 1SB C11 C11 C 0 1 Y N N -7.035 -4.321 20.987 3.901 -0.131 -0.780 C11 1SB 16 1SB C12 C12 C 0 1 Y N N -8.935 -12.581 18.469 -5.194 -0.994 -0.611 C12 1SB 17 1SB C13 C13 C 0 1 Y N N -8.858 -13.960 18.129 -6.338 -0.263 -0.380 C13 1SB 18 1SB C14 C14 C 0 1 Y N N -8.803 -14.430 16.852 -6.254 1.001 0.191 C14 1SB 19 1SB C15 C15 C 0 1 Y N N -8.789 -13.476 15.840 -5.017 1.532 0.532 C15 1SB 20 1SB C16 C16 C 0 1 Y N N -8.837 -12.109 16.153 -3.867 0.805 0.310 C16 1SB 21 1SB HN1 HN1 H 0 1 N N N -9.071 -7.760 17.963 -0.453 -2.370 -0.829 HN1 1SB 22 1SB H2 H2 H 0 1 N N N -9.217 -5.552 20.549 2.148 -1.983 -1.417 H2 1SB 23 1SB H2A H2A H 0 1 N N N -8.777 -5.652 18.790 2.013 -2.707 0.204 H2A 1SB 24 1SB HO3 HO3 H 0 1 N N N -8.721 -15.854 15.591 -7.780 1.567 1.287 HO3 1SB 25 1SB H4 H4 H 0 1 N N N -9.032 -9.496 16.683 -2.783 -2.225 -0.959 H4 1SB 26 1SB H6 H6 H 0 1 N N N -6.277 -6.747 18.796 3.214 -1.765 2.089 H6 1SB 27 1SB H7 H7 H 0 1 N N N -4.004 -5.927 19.110 5.170 -0.470 2.837 H7 1SB 28 1SB H8 H8 H 0 1 N N N -3.640 -4.150 20.783 6.315 1.046 1.273 H8 1SB 29 1SB H10 H10 H 0 1 N N N -6.251 -1.365 23.238 7.167 2.791 -1.514 H10 1SB 30 1SB H10A H10A H 0 0 N N N -7.285 -1.758 21.822 6.448 2.786 0.114 H10A 1SB 31 1SB H10B H10B H 0 0 N N N -7.210 -2.884 23.219 7.521 1.458 -0.389 H10B 1SB 32 1SB H11 H11 H 0 1 N N N -7.862 -3.854 21.501 3.546 -0.038 -1.796 H11 1SB 33 1SB H12 H12 H 0 1 N N N -9.024 -12.276 19.501 -5.260 -1.976 -1.056 H12 1SB 34 1SB H13 H13 H 0 1 N N N -8.842 -14.680 18.934 -7.302 -0.672 -0.644 H13 1SB 35 1SB H15 H15 H 0 1 N N N -8.741 -13.789 14.808 -4.956 2.515 0.975 H15 1SB 36 1SB H16 H16 H 0 1 N N N -8.829 -11.394 15.344 -2.906 1.218 0.580 H16 1SB 37 # 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 1SB C1 C2 SING N N 1 1SB C1 C6 DOUB Y N 2 1SB C1 C11 SING Y N 3 1SB N1 N2 SING N N 4 1SB N1 C3 SING N N 5 1SB O1 C3 DOUB N N 6 1SB C2 C3 SING N N 7 1SB N2 C4 DOUB N N 8 1SB O2 C9 SING N N 9 1SB O2 C10 SING N N 10 1SB O3 C14 SING N E 11 1SB C4 C5 SING N N 12 1SB C5 C12 DOUB Y N 13 1SB C5 C16 SING Y N 14 1SB C6 C7 SING Y N 15 1SB C7 C8 DOUB Y N 16 1SB C8 C9 SING Y N 17 1SB C9 C11 DOUB Y N 18 1SB C12 C13 SING Y N 19 1SB C13 C14 DOUB Y N 20 1SB C14 C15 SING Y N 21 1SB C15 C16 DOUB Y N 22 1SB N1 HN1 SING N N 23 1SB C2 H2 SING N N 24 1SB C2 H2A SING N N 25 1SB O3 HO3 SING N N 26 1SB C4 H4 SING N N 27 1SB C6 H6 SING N N 28 1SB C7 H7 SING N N 29 1SB C8 H8 SING N N 30 1SB C10 H10 SING N N 31 1SB C10 H10A SING N N 32 1SB C10 H10B SING N N 33 1SB C11 H11 SING N N 34 1SB C12 H12 SING N N 35 1SB C13 H13 SING N N 36 1SB C15 H15 SING N N 37 1SB C16 H16 SING N N 38 # 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 1SB SMILES ACDLabs 12.01 "O=C(N/N=C/c1ccc(O)cc1)Cc2cc(OC)ccc2" 1SB SMILES_CANONICAL CACTVS 3.370 "COc1cccc(CC(=O)N\N=C\c2ccc(O)cc2)c1" 1SB SMILES CACTVS 3.370 "COc1cccc(CC(=O)NN=Cc2ccc(O)cc2)c1" 1SB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cccc(c1)CC(=O)N/N=C/c2ccc(cc2)O" 1SB SMILES "OpenEye OEToolkits" 1.7.0 "COc1cccc(c1)CC(=O)NN=Cc2ccc(cc2)O" 1SB InChI InChI 1.03 "InChI=1S/C16H16N2O3/c1-21-15-4-2-3-13(9-15)10-16(20)18-17-11-12-5-7-14(19)8-6-12/h2-9,11,19H,10H2,1H3,(H,18,20)/b17-11+" 1SB InChIKey InChI 1.03 MRDUCOTYVMACNC-GZTJUZNOSA-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 1SB "SYSTEMATIC NAME" ACDLabs 12.01 "N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide" 1SB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(E)-(4-hydroxyphenyl)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 1SB "Create component" 2010-09-20 RCSB 1SB "Modify aromatic_flag" 2011-06-04 RCSB 1SB "Modify descriptor" 2011-06-04 RCSB #