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- ChemComp-HQC: 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEX... -

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Basic information

EntryDatabase: PDB chemical components / ID: HQC
NameName: 3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyri acid

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Chemical information

Composition
Formula: C24H25N3O6S / Number of atoms: 59 / Formula weight: 483.537 / Formal charge: 0
Others

1rwp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HQC / Model coordinates PDB-ID: 1RWP
History
Create componentJan 9, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c2nc3c(cc2)cccc3O
CACTVS 3.341OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
OpenEye OEToolkits 1.5.0c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c3cccs3)C(=O)NC(CC(=O)O)C=O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
OpenEye OEToolkits 1.5.0c1cc2ccc(nc2c(c1)O)C(=O)NCCCC[C@@H](c3cccs3)C(=O)N[C@@H](CC(=O)O)C=O

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InChI

InChI 1.03InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1

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InChIKey

InChI 1.03QXMPYGCWDMKRMF-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-3-{[(2R)-6-{[(8-hydroxyquinolin-2-yl)carbonyl]amino}-2-thiophen-2-ylhexanoyl]amino}-4-oxobutanoic acid
OpenEye OEToolkits 1.5.0(3S)-3-[[(2R)-6-[(8-hydroxyquinolin-2-yl)carbonylamino]-2-thiophen-2-yl-hexanoyl]amino]-4-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-1rwp:
Crystal structure of human caspase-1 in complex with 3-{6-[(8-hydroxy-quinoline-2-carbonyl)-amino]-2-thiophen-2-yl-hexanoylamino}-4-oxo-butyric acid

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