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- ChemComp-2YS: D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leuci... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2YS
NameName: D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide
Synonyms: D-VAL-LEU-LYS-chloromethylketone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C18H37ClN4O3 / Number of atoms: 63 / Formula weight: 392.964 / Formal charge: 0
Others

4q80

DVA

LEU

LYK

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2YS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q80 / Subcomponent: DVA, LEU, LYK, 0QE
History
Create componentApr 29, 2014
Initial releaseSep 3, 2014
Modify synonymsJun 5, 2020
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(NC(CCCCN)C(O)CCl)C(NC(=O)C(N)C(C)C)CC(C)C
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](N)C(C)C)C(=O)N[CH](CCCCN)[CH](O)CCl
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(CCCCN)C(CCl)O)NC(=O)C(C(C)C)N

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)[C@H](O)CCl
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)[C@@H](CCl)O)NC(=O)[C@@H](C(C)C)N

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InChI

InChI 1.03InChI=1S/C18H37ClN4O3/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20/h11-16,24H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26)/t13-,14-,15+,16+/m0/s1

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InChIKey

InChI 1.03NJRUTHUXGPMPJA-CAOSSQGBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6(2S)-N-[(2S,3S)-7-azanyl-1-chloranyl-2-oxidanyl-heptan-3-yl]-2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanamide

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PDB entries

Showing all 1 items

PDB-4q80:
Neutrophil serine protease 4 (PRSS57) with val-leu-lys-chloromethylketone (VLK-cmk)

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