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- ChemComp-0H8: N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0H8
NameName: N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: Inhibitor of CATHEPSIN G, EC: 3.4.21.20EC: Inhibitor of CATHEPSIN G, EC: 3.4.21.20 / Info source: DOI:10.2210/pdb1au8/pdb
External info
FamilySIN-VP-containing-phosphonate inhibitor

PHOSPHONATE INHIBITOR SUC-VAL-PRO-PHEP-(OPH)2 / N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide / N-(3-CARBOXYPROPANOYL)-L-VALYL-N-[(1S)-2-PHENYL-1-PHOSPHONOETHYL]-L-PROLINAMIDE

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Chemical information

Composition
Formula: C19H35N4O8P / Number of atoms: 67 / Formula weight: 478.477 / Formal charge: 0
Others

1au8

SIN

VAL

PRO

KPH

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0H8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AU8 / Model coordinates details: not provided / Subcomponent: SIN, VAL, PRO, KPH
History
Create componentJan 16, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)P(=O)(O)O)C1N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC1
CACTVS 3.370CC(C)[CH](NC(=O)CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](CCCCN)[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)P(=O)(O)O)NC(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)P(=O)(O)O)NC(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H35N4O8P/c1-12(2)17(21-14(24)8-9-16(25)26)19(28)23-11-5-6-13(23)18(27)22-15(32(29,30)31)7-3-4-10-20/h12-13,15,17H,3-11,20H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)(H2,29,30,31)/t13-,15+,17-/m0/s1

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InChIKey

InChI 1.03POVVCGMAFFRCCC-LXZKKBNFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide
OpenEye OEToolkits 1.7.04-[[(2S)-1-[(2S)-2-[[(1R)-5-azanyl-1-phosphono-pentyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-butan-2-yl]amino]-4-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-1au8:
HUMAN CATHEPSIN G

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