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- ChemComp-YBH: 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YBH
NameName: 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid

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Chemical information

Composition
Formula: C29H28N4O6S / Number of atoms: 68 / Formula weight: 560.621 / Formal charge: 0
Others

1rwx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YBH / Model coordinates PDB-ID: 1RWX
History
Create componentJan 9, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)c4ccc(Oc2nc3c(nc2)cccc3)cc4
CACTVS 3.341OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c4sccc4)C=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCCC(c4cccs4)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)c1ccc(Oc2cnc3ccccc3n2)cc1)c4sccc4)C=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCC[C@@H](c4cccs4)C(=O)N[C@@H](CC(=O)O)C=O

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InChI

InChI 1.03InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22-/m0/s1

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InChIKey

InChI 1.03DJLHSAXTGGXZPX-UNMCSNQZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1rwx:
Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid

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