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- ChemComp-1ZG: N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1ZG
NameName: N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-2-phenyl-1-phosphonoethyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoic acid (PubChem)
  • AC1L9GY6 (PubChem)
  • N-(3-Carboxypropanoyl)-L-Valyl-N-{(1r)-1-[(S)-Hydroxy(Oxido)phosphanyl]-2-Phenylethyl}-L-Prolinamide (PubChem)
Annotation
  • Function: Inhibitor of CATHEPSIN G, EC: 3.4.21.20EC: Inhibitor of CATHEPSIN G, EC: 3.4.21.20 / Info source: PubMed: 8896442
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: C22H32N3O8P / Number of atoms: 66 / Formula weight: 497.479 / Formal charge: 0
Others

1cgh

SIN

VAL

PRO

PPH

Type: peptide-like / PDB classification: HETAIN / Three letter code: 1ZG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CGH / Model coordinates details: not provided / Subcomponent: SIN, VAL, PRO, PPH
History
Create componentAug 25, 2008
Modify aromatic flagJun 4, 2011
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 10.04O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
CACTVS 3.341CC(C)[CH](NC(=O)CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18+,20-/m0/s1

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InChIKey

InChI 1.03KPGFVOVOBVGIMY-HQRMLTQVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-2-phenyl-1-phosphonoethyl]-L-prolinamide
OpenEye OEToolkits 1.5.04-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-2-phenyl-1-phosphono-ethyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-1cgh:
Human cathepsin G

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