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- ChemComp-H1I: N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: H1I
NameName: N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide

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Chemical information

Composition
Formula: C31H30N4O4S2 / Number of atoms: 71 / Formula weight: 586.724 / Formal charge: 0
Others

3zk6

Type: non-polymer / PDB classification: HETAIN / Three letter code: H1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZK6
History
Create componentJan 22, 2013
Initial releaseApr 24, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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(NS(=O)(=O)c1cccc(c1)c2oc(cc2)/C(=N/Nc3nc4ccccc4s3)C)CCCCCc5ccccc5
CACTVS 3.385CC(=NNc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
OpenEye OEToolkits 1.9.2CC(=NNc1nc2ccccc2s1)c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5

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SMILES CANONICAL

CACTVS 3.385C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
OpenEye OEToolkits 1.9.2C/C(=N\Nc1nc2ccccc2s1)/c3ccc(o3)c4cccc(c4)S(=O)(=O)NC(=O)CCCCCc5ccccc5

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InChI

InChI 1.03InChI=1S/C31H30N4O4S2/c1-22(33-34-31-32-26-16-8-9-17-29(26)40-31)27-19-20-28(39-27)24-14-10-15-25(21-24)41(37,38)35-30(36)18-7-3-6-13-23-11-4-2-5-12-23/h2,4-5,8-12,14-17,19-21H,3,6-7,13,18H2,1H3,(H,32,34)(H,35,36)/b33-22+

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InChIKey

InChI 1.03ZGVBPNIFKPDHBC-STKMKYKTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[3-(5-{(1E)-1-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]ethyl}furan-2-yl)phenyl]sulfonyl}-6-phenylhexanamide
OpenEye OEToolkits 1.9.2N-[3-[5-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methyl-carbonimidoyl]furan-2-yl]phenyl]sulfonyl-6-phenyl-hexanamide

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PDB entries

Showing all 1 items

PDB-3zk6:
Crystal structure of Bcl-xL in complex with inhibitor (Compound 2).

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