data_3SB # _chem_comp.id 3SB _chem_comp.name "(2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-30 _chem_comp.pdbx_modified_date 2011-09-23 _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 299.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SB _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 3OXT _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 3SB C1 C1 C 0 1 Y N N 24.554 -10.770 0.415 -3.953 0.080 -0.197 C1 3SB 1 3SB N1 N1 N 0 1 N N N 24.319 -8.387 0.519 -3.945 -2.122 -1.223 N1 3SB 2 3SB O1 O1 O 0 1 N N N 26.985 -8.917 -0.225 -1.537 -2.073 -0.100 O1 3SB 3 3SB C2 C2 C 0 1 N N S 25.045 -9.500 1.073 -3.242 -0.834 -1.161 C2 3SB 4 3SB N2 N2 N 0 1 N N N 27.459 -9.594 1.921 -0.884 -0.123 -0.934 N2 3SB 5 3SB O2 O2 O 0 1 N N N 35.176 -9.823 3.484 6.607 -0.254 1.008 O2 3SB 6 3SB C3 C3 C 0 1 N N N 26.561 -9.298 0.861 -1.827 -1.056 -0.693 C3 3SB 7 3SB N3 N3 N 0 1 N N N 28.828 -9.444 1.766 0.432 -0.330 -0.498 N3 3SB 8 3SB O3 O3 O 0 1 N N N 31.238 -9.687 0.636 2.113 -1.761 0.669 O3 3SB 9 3SB C4 C4 C 0 1 N N N 29.453 -9.907 2.975 1.341 0.568 -0.730 C4 3SB 10 3SB C5 C5 C 0 1 Y N N 31.010 -9.872 3.090 2.724 0.351 -0.273 C5 3SB 11 3SB C6 C6 C 0 1 Y N N 24.137 -10.748 -0.946 -4.455 -0.422 0.989 C6 3SB 12 3SB C7 C7 C 0 1 Y N N 23.692 -11.928 -1.566 -5.107 0.416 1.874 C7 3SB 13 3SB C8 C8 C 0 1 Y N N 23.671 -13.146 -0.842 -5.257 1.757 1.573 C8 3SB 14 3SB C9 C9 C 0 1 Y N N 24.104 -13.173 0.501 -4.754 2.260 0.387 C9 3SB 15 3SB C10 C10 C 0 1 Y N N 24.546 -11.984 1.137 -4.098 1.422 -0.495 C10 3SB 16 3SB C11 C11 C 0 1 Y N N 31.581 -9.967 4.380 3.704 1.316 -0.521 C11 3SB 17 3SB C12 C12 C 0 1 N N N 30.626 -10.078 5.557 3.348 2.581 -1.257 C12 3SB 18 3SB C13 C13 C 0 1 Y N N 32.978 -9.944 4.531 4.997 1.109 -0.091 C13 3SB 19 3SB C14 C14 C 0 1 Y N N 33.815 -9.840 3.380 5.330 -0.057 0.589 C14 3SB 20 3SB C15 C15 C 0 1 Y N N 33.248 -9.746 2.109 4.364 -1.021 0.839 C15 3SB 21 3SB C16 C16 C 0 1 Y N N 31.832 -9.765 1.972 3.061 -0.822 0.419 C16 3SB 22 3SB HN1 HN1 H 0 1 N N N 24.633 -7.538 0.945 -3.970 -2.565 -0.317 HN1 3SB 23 3SB HN1A HN1A H 0 0 N N N 24.478 -8.343 -0.467 -4.876 -2.008 -1.596 HN1A 3SB 24 3SB H2 H2 H 0 1 N N N 24.872 -9.573 2.157 -3.230 -0.378 -2.151 H2 3SB 25 3SB HN2 HN2 H 0 1 N N N 27.097 -9.917 2.795 -1.116 0.690 -1.408 HN2 3SB 26 3SB HO2 HO2 H 0 1 N N N 35.559 -9.749 2.618 6.784 0.082 1.898 HO2 3SB 27 3SB HO3 HO3 H 0 1 N N N 31.927 -9.618 -0.014 2.030 -2.430 -0.025 HO3 3SB 28 3SB H4 H4 H 0 1 N N N 28.853 -10.275 3.794 1.082 1.474 -1.258 H4 3SB 29 3SB H6 H6 H 0 1 N N N 24.163 -9.823 -1.503 -4.338 -1.469 1.225 H6 3SB 30 3SB H7 H7 H 0 1 N N N 23.366 -11.907 -2.595 -5.500 0.024 2.800 H7 3SB 31 3SB H8 H8 H 0 1 N N N 23.324 -14.052 -1.317 -5.767 2.412 2.264 H8 3SB 32 3SB H9 H9 H 0 1 N N N 24.099 -14.104 1.048 -4.872 3.307 0.152 H9 3SB 33 3SB H10 H10 H 0 1 N N N 24.874 -12.007 2.166 -3.702 1.816 -1.419 H10 3SB 34 3SB H12 H12 H 0 1 N N N 30.416 -11.138 5.761 3.038 3.343 -0.541 H12 3SB 35 3SB H12A H12A H 0 0 N N N 31.084 -9.618 6.445 4.216 2.935 -1.812 H12A 3SB 36 3SB H12B H12B H 0 0 N N N 29.687 -9.558 5.317 2.530 2.381 -1.950 H12B 3SB 37 3SB H13 H13 H 0 1 N N N 33.417 -10.005 5.516 5.753 1.855 -0.283 H13 3SB 38 3SB H15 H15 H 0 1 N N N 33.878 -9.660 1.236 4.628 -1.925 1.367 H15 3SB 39 # 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 3SB C6 C1 DOUB Y N 1 3SB C1 C2 SING N N 2 3SB C1 C10 SING Y N 3 3SB N1 C2 SING N N 4 3SB N1 HN1 SING N N 5 3SB N1 HN1A SING N N 6 3SB O1 C3 DOUB N N 7 3SB C3 C2 SING N N 8 3SB C2 H2 SING N N 9 3SB C3 N2 SING N N 10 3SB N3 N2 SING N N 11 3SB N2 HN2 SING N N 12 3SB C14 O2 SING N E 13 3SB O2 HO2 SING N N 14 3SB N3 C4 DOUB N N 15 3SB O3 C16 SING N N 16 3SB O3 HO3 SING N N 17 3SB C4 C5 SING N N 18 3SB C4 H4 SING N N 19 3SB C16 C5 DOUB Y N 20 3SB C5 C11 SING Y N 21 3SB C7 C6 SING Y N 22 3SB C6 H6 SING N N 23 3SB C7 C8 DOUB Y N 24 3SB C7 H7 SING N N 25 3SB C8 C9 SING Y N 26 3SB C8 H8 SING N N 27 3SB C9 C10 DOUB Y N 28 3SB C9 H9 SING N N 29 3SB C10 H10 SING N N 30 3SB C11 C13 DOUB Y N 31 3SB C11 C12 SING N N 32 3SB C12 H12 SING N N 33 3SB C12 H12A SING N N 34 3SB C12 H12B SING N N 35 3SB C14 C13 SING Y N 36 3SB C13 H13 SING N N 37 3SB C15 C14 DOUB Y N 38 3SB C16 C15 SING Y N 39 3SB C15 H15 SING N N 40 # 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 3SB SMILES ACDLabs 12.01 "O=C(N/N=C/c1c(cc(O)cc1O)C)C(c2ccccc2)N" 3SB SMILES_CANONICAL CACTVS 3.370 "Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c2ccccc2" 3SB SMILES CACTVS 3.370 "Cc1cc(O)cc(O)c1C=NNC(=O)[CH](N)c2ccccc2" 3SB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O)O" 3SB SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(cc(c1C=NNC(=O)C(c2ccccc2)N)O)O" 3SB InChI InChI 1.03 "InChI=1S/C16H17N3O3/c1-10-7-12(20)8-14(21)13(10)9-18-19-16(22)15(17)11-5-3-2-4-6-11/h2-9,15,20-21H,17H2,1H3,(H,19,22)/b18-9+/t15-/m0/s1" 3SB InChIKey InChI 1.03 AZDBUHXHTHEIHT-UPAIAECRSA-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 3SB "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide" 3SB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-N-[(E)-(2,4-dihydroxy-6-methyl-phenyl)methylideneamino]-2-phenyl-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 3SB "Create component" 2010-09-30 RCSB 3SB "Modify aromatic_flag" 2011-06-04 RCSB 3SB "Modify descriptor" 2011-06-04 RCSB #