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- ChemComp-3A1: N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3A1
NameName: N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine

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BIRD information

TypePeptide-like / Enzyme Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • (2R)-2-[[(2S)-6-amino-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-[(2-phenylacetyl)amino]ethyl]phosphoryl]-2-methylpropanoyl] amino]hexanoyl]amino]-3-hydroxypropanoic acid (PubChem)
Annotation
  • Function: Inhibitor of oligopeptidase PZ PEPTIDASE A / Info source: PubMed: 20817732
External info
FamilyFKS, Phe-phosphinic aa acid containing inhibitor

N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine

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Chemical information

Composition
Formula: C29H41N4O8P / Number of atoms: 83 / Formula weight: 604.632 / Formal charge: 0
Others

3ahn

PAC

00F

LYS

DSN

Type: peptide-like / PDB classification: HETAIN / Three letter code: 3A1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AHN / Model coordinates details: not provided / Subcomponent: PAC, 00F, LYS, DSN
History
Create componentFeb 5, 2010
Modify aromatic flagJun 4, 2011
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 12.01O=C(O)C(NC(=O)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)Cc1ccccc1)Cc2ccccc2)CCCCN)CO
CACTVS 3.370C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)Cc2ccccc2)C(=O)N[CH](CCCCN)C(=O)N[CH](CO)C(O)=O
OpenEye OEToolkits 1.7.0CC(CP(=O)(C(Cc1ccccc1)NC(=O)Cc2ccccc2)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(O)=O
OpenEye OEToolkits 1.7.0C[C@H](C[P@](=O)([C@H](Cc1ccccc1)NC(=O)Cc2ccccc2)O)C(=O)NC(CCCCN)C(=O)N[C@H](CO)C(=O)O

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InChI

InChI 1.03InChI=1S/C29H41N4O8P/c1-20(27(36)31-23(14-8-9-15-30)28(37)32-24(18-34)29(38)39)19-42(40,41)26(17-22-12-6-3-7-13-22)33-25(35)16-21-10-4-2-5-11-21/h2-7,10-13,20,23-24,26,34H,8-9,14-19,30H2,1H3,(H,31,36)(H,32,37)(H,33,35)(H,38,39)(H,40,41)/t20-,23+,24-,26-/m1/s1

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InChIKey

InChI 1.03CUHSSJWAGOQFDP-JOXZGHKQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine
OpenEye OEToolkits 1.7.0(2R)-2-[[6-azanyl-2-[[(2S)-3-[hydroxy-[(1R)-2-phenyl-1-(2-phenylethanoylamino)ethyl]phosphoryl]-2-methyl-propanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoic acid

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PDB entries

Showing all 1 items

PDB-3ahn:
PZ PEPTIDASE A with Inhibitor 1

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