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- ChemComp-5PH: 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-PENTYLSULFA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5PH
NameName: 5-[5-(1-carboxymethyl-2-oxo-propylcarbamoyl)-5-phenyl-pentylsulfamoyl]-2-hydroxy-benzoic acid

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Chemical information

Composition
Formula: C24H28N2O9S / Number of atoms: 64 / Formula weight: 520.552 / Formal charge: 0
Others

1rwv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PH / Model coordinates PDB-ID: 1RWV
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)c1cc(ccc1O)S(=O)(=O)NCCCCC(c2ccccc2)C(=O)NC(C(=O)C)CC(=O)O
CACTVS 3.341CC(=O)[CH](CC(O)=O)NC(=O)[CH](CCCCN[S](=O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2
OpenEye OEToolkits 1.5.0CC(=O)C(CC(=O)O)NC(=O)C(CCCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.341CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCCN[S](=O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2
OpenEye OEToolkits 1.5.0CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C24H28N2O9S/c1-15(27)20(14-22(29)30)26-23(31)18(16-7-3-2-4-8-16)9-5-6-12-25-36(34,35)17-10-11-21(28)19(13-17)24(32)33/h2-4,7-8,10-11,13,18,20,25,28H,5-6,9,12,14H2,1H3,(H,26,31)(H,29,30)(H,32,33)/t18-,20-/m0/s1

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InChIKey

InChI 1.03PBZHVFMSQSBSIF-ICSRJNTNSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{[(5S)-6-{[(1S)-1-(carboxymethyl)-2-oxopropyl]amino}-6-oxo-5-phenylhexyl]sulfamoyl}-2-hydroxybenzoic acid
OpenEye OEToolkits 1.5.02-hydroxy-5-[[(5S)-6-[[(3S)-1-hydroxy-1,4-dioxo-pentan-3-yl]amino]-6-oxo-5-phenyl-hexyl]sulfamoyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-1rwv:
Crystal structure of human caspase-1 in complex with 5-[5-(1-carboxymethyl-2-oxo-propylcarbamoyl)-5-phenyl-pentylsulfamoyl]-2-hydroxy-benzoic acid

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