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- ChemComp-379: 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 379
NameName: 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid

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Chemical information

Composition
Formula: C18H23N2O4P / Number of atoms: 48 / Formula weight: 362.36 / Formal charge: 0
Others

4qir

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 379 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QIR
History
Create componentJun 27, 2014
Modify nameJun 27, 2014
Initial releaseSep 24, 2014
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(Cc1ccccc1)CP(=O)(O)C(N)CCc2cccnc2
CACTVS 3.385N[CH](CCc1cccnc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CP(=O)(C(CCc2cccnc2)N)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCc1cccnc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](CP(=O)([C@H](CCc2cccnc2)N)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1

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InChIKey

InChI 1.03LWRKOPLMYMXZKW-IAGOWNOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-3-[(S)-[(1R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
OpenEye OEToolkits 1.7.6(2S)-2-[[[(1R)-1-azanyl-3-pyridin-3-yl-propyl]-oxidanyl-phosphoryl]methyl]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-4qir:
Crystal structure of Aminopeptidase N in complex with the phosphinic dipeptide analogue LL-(R,S)-2-(pyridin-3-yl)ethylGlyP[CH2]Phe

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