data_2SB # _chem_comp.id 2SB _chem_comp.name "(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 Br N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-22 _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 348.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2SB _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 3OWP _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 2SB C1 C1 C 0 1 Y N N 23.625 -11.030 0.467 -5.166 0.307 -0.248 C1 2SB 1 2SB N1 N1 N 0 1 N N N 23.461 -8.546 0.517 -5.460 -1.925 -1.163 N1 2SB 2 2SB O1 O1 O 0 1 N N N 25.968 -9.452 -0.534 -3.094 -2.167 0.025 O1 2SB 3 2SB BR1 BR1 BR 0 0 N N N 32.394 -9.935 5.726 5.345 1.107 -0.299 BR1 2SB 4 2SB C2 C2 C 0 1 N N S 24.129 -9.705 1.011 -4.577 -0.751 -1.145 C2 2SB 5 2SB N2 N2 N 0 1 N N N 26.543 -9.776 1.635 -2.145 -0.380 -0.886 N2 2SB 6 2SB O2 O2 O 0 1 N N N 34.049 -9.952 3.237 5.198 -1.497 1.276 O2 2SB 7 2SB C3 C3 C 0 1 N N N 25.579 -9.616 0.620 -3.220 -1.151 -0.626 C3 2SB 8 2SB N3 N3 N 0 1 N N N 27.837 -9.720 1.208 -0.883 -0.752 -0.404 N3 2SB 9 2SB C4 C4 C 0 1 N N N 28.481 -9.983 2.428 0.151 -0.009 -0.654 C4 2SB 10 2SB C5 C5 C 0 1 Y N N 29.990 -9.969 2.447 1.479 -0.400 -0.147 C5 2SB 11 2SB C6 C6 C 0 1 Y N N 23.172 -11.128 -0.827 -5.761 -0.053 0.947 C6 2SB 12 2SB C7 C7 C 0 1 Y N N 22.720 -12.348 -1.311 -6.302 0.917 1.770 C7 2SB 13 2SB C8 C8 C 0 1 Y N N 22.743 -13.470 -0.500 -6.247 2.247 1.398 C8 2SB 14 2SB C9 C9 C 0 1 Y N N 23.203 -13.370 0.802 -5.652 2.607 0.204 C9 2SB 15 2SB C10 C10 C 0 1 Y N N 23.651 -12.153 1.288 -5.107 1.637 -0.617 C10 2SB 16 2SB C11 C11 C 0 1 Y N N 30.444 -9.949 3.721 2.595 0.398 -0.415 C11 2SB 17 2SB C12 C12 C 0 1 Y N N 31.805 -9.951 3.909 3.834 0.029 0.062 C12 2SB 18 2SB C13 C13 C 0 1 Y N N 32.720 -9.961 2.872 3.975 -1.136 0.808 C13 2SB 19 2SB C14 C14 C 0 1 Y N N 32.251 -9.979 1.549 2.869 -1.931 1.077 C14 2SB 20 2SB C15 C15 C 0 1 Y N N 30.852 -9.982 1.319 1.625 -1.566 0.609 C15 2SB 21 2SB HN1 HN1 H 0 1 N N N 23.861 -7.728 0.931 -5.120 -2.624 -1.807 HN1 2SB 22 2SB HN1A HN1A H 0 0 N N N 23.563 -8.501 -0.477 -5.568 -2.310 -0.236 HN1A 2SB 23 2SB H2 H2 H 0 1 N N N 23.945 -9.704 2.096 -4.478 -0.356 -2.156 H2 2SB 24 2SB HN2 HN2 H 0 1 N N N 26.298 -9.919 2.594 -2.246 0.432 -1.407 HN2 2SB 25 2SB HO2 HO2 H 0 1 N N N 34.592 -9.960 2.458 5.404 -1.144 2.153 HO2 2SB 26 2SB H4 H4 H 0 1 N N N 27.914 -10.189 3.324 0.040 0.895 -1.234 H4 2SB 27 2SB H6 H6 H 0 1 N N N 23.168 -10.257 -1.466 -5.804 -1.093 1.237 H6 2SB 28 2SB H7 H7 H 0 1 N N N 22.349 -12.422 -2.323 -6.767 0.636 2.703 H7 2SB 29 2SB H8 H8 H 0 1 N N N 22.403 -14.421 -0.882 -6.671 3.005 2.040 H8 2SB 30 2SB H9 H9 H 0 1 N N N 23.212 -14.242 1.439 -5.609 3.647 -0.087 H9 2SB 31 2SB H10 H10 H 0 1 N N N 24.019 -12.076 2.300 -4.638 1.919 -1.548 H10 2SB 32 2SB H11 H11 H 0 1 N N N 29.763 -9.932 4.559 2.486 1.302 -0.995 H11 2SB 33 2SB H14 H14 H 0 1 N N N 32.944 -9.990 0.721 2.983 -2.835 1.656 H14 2SB 34 2SB H15 H15 H 0 1 N N N 30.454 -9.994 0.315 0.765 -2.184 0.822 H15 2SB 35 # 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 2SB C6 C1 DOUB Y N 1 2SB C1 C2 SING N N 2 2SB C1 C10 SING Y N 3 2SB N1 C2 SING N N 4 2SB N1 HN1 SING N N 5 2SB N1 HN1A SING N N 6 2SB O1 C3 DOUB N N 7 2SB C12 BR1 SING N N 8 2SB C3 C2 SING N N 9 2SB C2 H2 SING N N 10 2SB C3 N2 SING N N 11 2SB N3 N2 SING N N 12 2SB N2 HN2 SING N E 13 2SB C13 O2 SING N N 14 2SB O2 HO2 SING N N 15 2SB N3 C4 DOUB N N 16 2SB C4 C5 SING N N 17 2SB C4 H4 SING N N 18 2SB C15 C5 DOUB Y N 19 2SB C5 C11 SING Y N 20 2SB C7 C6 SING Y N 21 2SB C6 H6 SING N N 22 2SB C7 C8 DOUB Y N 23 2SB C7 H7 SING N N 24 2SB C8 C9 SING Y N 25 2SB C8 H8 SING N N 26 2SB C9 C10 DOUB Y N 27 2SB C9 H9 SING N N 28 2SB C10 H10 SING N N 29 2SB C11 C12 DOUB Y N 30 2SB C11 H11 SING N N 31 2SB C13 C12 SING Y N 32 2SB C14 C13 DOUB Y N 33 2SB C15 C14 SING Y N 34 2SB C14 H14 SING N N 35 2SB C15 H15 SING N N 36 # 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 2SB SMILES ACDLabs 12.01 "Brc2cc(/C=N/NC(=O)C(c1ccccc1)N)ccc2O" 2SB SMILES_CANONICAL CACTVS 3.370 "N[C@H](C(=O)N\N=C\c1ccc(O)c(Br)c1)c2ccccc2" 2SB SMILES CACTVS 3.370 "N[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2ccccc2" 2SB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)Br)O)N" 2SB SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(C(=O)NN=Cc2ccc(c(c2)Br)O)N" 2SB InChI InChI 1.03 "InChI=1S/C15H14BrN3O2/c16-12-8-10(6-7-13(12)20)9-18-19-15(21)14(17)11-4-2-1-3-5-11/h1-9,14,20H,17H2,(H,19,21)/b18-9+/t14-/m0/s1" 2SB InChIKey InChI 1.03 LFYFEEHPORTFLQ-RMNBPEERSA-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 2SB "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide" 2SB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-N-[(E)-(3-bromo-4-hydroxy-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 2SB "Create component" 2010-09-22 RCSB 2SB "Modify aromatic_flag" 2011-06-04 RCSB 2SB "Modify descriptor" 2011-06-04 RCSB #