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- ChemComp-3A2: 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3A2
NameName: 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine

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BIRD information

TypePeptide-like / Enzyme Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 1-{3-[(R)-{(1r)-1-[(Glycyl-L-Prolyl)amino]-2-Phenylethyl}(Hydroxy)phosphoryl]propanoyl}-L-Prolyl-D-Norleucine (PubChem)
Annotation
  • Function: Inhibitor of oligopeptidase, PZ PEPTIDASE A / Info source: PubMed: 20817732
External info
FamilyGPFP, Phe-phosphinic aa acid containing inhibitor

1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine

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Chemical information

Composition
Formula: C29H44N5O8P / Number of atoms: 87 / Formula weight: 621.662 / Formal charge: 0
Others

3aho

GLY

PRO

00H

PRO

DNE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 3A2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AHO / Model coordinates details: not provided / Subcomponent: GLY, PRO, 00H, PRO, DNE
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(NC(Cc1ccccc1)P(=O)(O)CCC(=O)N2C(C(=O)NC(C(=O)O)CCCC)CCC2)C3N(C(=O)CN)CCC3
CACTVS 3.370CCCC[CH](NC(=O)[CH]1CCCN1C(=O)CC[P](O)(=O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)CN)C(O)=O
OpenEye OEToolkits 1.7.0CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CCP(=O)(C(Cc2ccccc2)NC(=O)C3CCCN3C(=O)CN)O

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SMILES CANONICAL

CACTVS 3.370CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)C(O)=O
OpenEye OEToolkits 1.7.0CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)CC[P@](=O)([C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)O

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InChI

InChI 1.03InChI=1S/C29H44N5O8P/c1-2-3-11-21(29(39)40)31-27(37)22-12-7-15-33(22)25(35)14-17-43(41,42)24(18-20-9-5-4-6-10-20)32-28(38)23-13-8-16-34(23)26(36)19-30/h4-6,9-10,21-24H,2-3,7-8,11-19,30H2,1H3,(H,31,37)(H,32,38)(H,39,40)(H,41,42)/t21-,22+,23+,24-/m1/s1

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InChIKey

InChI 1.03RGKHYNIRACSICF-NAVOZUGXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine
OpenEye OEToolkits 1.7.02-[[1-[3-[[(1R)-1-[[(2S)-1-(2-azanylethanoyl)pyrrolidin-2-yl]carbonylamino]-2-phenyl-ethyl]-hydroxy-phosphoryl]propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoic acid

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PDB entries

Showing all 1 items

PDB-3aho:
PZ PEPTIDASE A with inhibitor 2

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