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- ChemComp-H0Y: 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-n... -

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Basic information

EntryDatabase: PDB chemical components / ID: H0Y
NameName: 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid

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Chemical information

Composition
Formula: C23H18N4O2S / Number of atoms: 48 / Formula weight: 414.48 / Formal charge: 0
Others

3zln

Type: non-polymer / PDB classification: HETAIN / Three letter code: H0Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZLN
History
Create componentFeb 4, 2013
Initial releaseApr 24, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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(ccc1)c2ccc5c(c2)/C(=N/Nc3nc4ccccc4s3)CCC5
CACTVS 3.385OC(=O)c1cccc(n1)c2ccc3CCCC(=NNc4sc5ccccc5n4)c3c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5cccc(n5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5cccc(n5)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+

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InChIKey

InChI 1.03ZGERKAMDOWOUTN-NLRVBDNBSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}pyridine-2-carboxylic acid
OpenEye OEToolkits 1.9.26-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid

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PDB entries

Showing all 1 items

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

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