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- ChemComp-3NS: (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NS
NameName: (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amino}butanoic acid

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BIRD information

TypePeptide-like / CASPASE inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (3s)-4-Hydroxy-3-{[(2s)-4-{[2-(2-Methyl-1h-Benzimidazol-1-Yl)ethyl]amino}-2-(1-Methylethyl)-4-Oxobutanoyl]amino}butanoic Acid (PubChem)
Annotation
  • Function: inhibitor of Caspase-1, EC: 3.4.22.36EC: inhibitor of Caspase-1, EC: 3.4.22.36 / Info source: PubMed: 20656488
External info
FamilySuccinic acid amide inhibitor

(3S)-4-HYDROXY-3-{[(2S)-4-{[2-(2-METHYL-1H-BENZIMIDAZOL-1-YL)ETHYL]AMINO}-2-(1-METHYLETHYL)-4-OXOBUTANOYL]AMINO}BUTANOIC ACID

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Chemical information

Composition
Formula: C21H30N4O5 / Number of atoms: 60 / Formula weight: 418.487 / Formal charge: 0
Others

3ns7

02W

02X

ASJ

Type: peptide-like / PDB classification: HETAIN / Three letter code: 3NS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NS7 / Subcomponent: 02W, 02X, ASJ
History
Create componentJul 6, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listJul 12, 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 12.01O=C(O)CC(NC(=O)C(C(C)C)CC(=O)NCCn1c2ccccc2nc1C)CO
CACTVS 3.370CC(C)[CH](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[CH](CO)CC(O)=O
OpenEye OEToolkits 1.7.0Cc1nc2ccccc2n1CCNC(=O)CC(C(C)C)C(=O)NC(CC(=O)O)CO

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[C@H](CO)CC(O)=O
OpenEye OEToolkits 1.7.0Cc1nc2ccccc2n1CCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)CO

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InChI

InChI 1.03InChI=1S/C21H30N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,13,15-16,26H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1

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InChIKey

InChI 1.03LAXUUUDZAVTGRW-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]amino}-4-oxo-2-(propan-2-yl)butanoyl]amino}butanoic acid
OpenEye OEToolkits 1.7.0(3S)-4-hydroxy-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-yl-butanoyl]amino]butanoic acid

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PDB entries

Showing all 1 items

PDB-3ns7:
Succinic Acid Amides as P2-P3 Replacements for Inhibitors of Interleukin-1beta Converting Enzyme (ICE or Caspase 1)

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