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- ChemComp-B3B: 2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benza... -

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Basic information

EntryDatabase: PDB chemical components / ID: B3B
NameName: 2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde

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Chemical information

Composition
Formula: C17H13N3OS / Number of atoms: 35 / Formula weight: 307.37 / Formal charge: 0
Others

4ls0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B3B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LS0
History
Create componentAug 1, 2013
Initial releaseJul 23, 2014
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 12.01O=Cc3c(/C=N/Nc1nc(cs1)c2ccccc2)cccc3
CACTVS 3.385O=Cc1ccccc1C=NNc2scc(n2)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc(n2)NN=Cc3ccccc3C=O

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SMILES CANONICAL

CACTVS 3.385O=Cc1ccccc1/C=N/Nc2scc(n2)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc(n2)N/N=C/c3ccccc3C=O

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InChI

InChI 1.03InChI=1S/C17H13N3OS/c21-11-15-9-5-4-8-14(15)10-18-20-17-19-16(12-22-17)13-6-2-1-3-7-13/h1-12H,(H,19,20)/b18-10+

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InChIKey

InChI 1.03IGARVLMWRSOJOY-VCHYOVAHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
OpenEye OEToolkits 1.7.62-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzaldehyde

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PDB entries

Showing all 1 items

PDB-4ls0:
Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH01B0033

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