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- ChemComp-X8U: 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-n... -

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Basic information

EntryDatabase: PDB chemical components / ID: X8U
NameName: 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid

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Chemical information

Composition
Formula: C31H28N4O2S2 / Number of atoms: 67 / Formula weight: 552.71 / Formal charge: 0
Others

3zlo

Type: non-polymer / PDB classification: HETAIN / Three letter code: X8U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZLO
History
Create componentFeb 4, 2013
Other modificationFeb 27, 2013
Initial releaseApr 24, 2013
Modify descriptorSep 5, 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=C(O)c1nc(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6
CACTVS 3.385OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCCC(=NNc5sc6ccccc6n5)c4c3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C(=O)O

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InChI

InChI 1.03InChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)/b34-24+

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InChIKey

InChI 1.03KJRCRYVHSPWAIC-JGRMKTMXSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 1.9.22-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3zlo:
Crystal structure of BCL-XL in complex with inhibitor (Compound 6)

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