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- ChemComp-2SB: (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2SB
NameName: (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide

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Chemical information

Composition
Formula: C15H14BrN3O2 / Number of atoms: 35 / Formula weight: 348.195 / Formal charge: 0
Others

3owp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2SB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OWP
History
Create componentSep 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Brc2cc(/C=N/NC(=O)C(c1ccccc1)N)ccc2O
CACTVS 3.370N[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(C(=O)NN=Cc2ccc(c(c2)Br)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@H](C(=O)N\N=C\c1ccc(O)c(Br)c1)c2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)Br)O)N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03LFYFEEHPORTFLQ-RMNBPEERSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
OpenEye OEToolkits 1.7.0(2S)-2-azanyl-N-[(E)-(3-bromo-4-hydroxy-phenyl)methylideneamino]-2-phenyl-ethanamide

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PDB entries

Showing all 1 items

PDB-3owp:
Human cAMP-dependent protein kinase in complex with an inhibitor

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