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- ChemComp-0D3: N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0D3
NameName: N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C15H21N3O3S / Number of atoms: 43 / Formula weight: 323.411 / Formal charge: 0
Others

1jao

BTP

ALA

GLY

NH2

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0D3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1JAO / Model coordinates details: not provided / Subcomponent: BTP, ALA, GLY, NH2
History
Create componentDec 17, 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(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C
CACTVS 3.352C[CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)=O

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SMILES CANONICAL

CACTVS 3.352C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O

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InChI

InChI 1.03InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1

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InChIKey

InChI 1.03AUJQAKJLNYFOHT-CMPLNLGQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide
OpenEye OEToolkits 1.6.1(2S)-N-[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]-2-(phenylmethyl)-3-sulfanyl-propanamide

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PDB entries

Showing all 1 items

PDB-1jao:
COMPLEX OF 3-MERCAPTO-2-BENZYLPROPANOYL-ALA-GLY-NH2 WITH THE CATALYTIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM)

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