Chemical Components in the PDB

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0D3 : Summary

Code

0D3

One-letter code

X

Molecule name

N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(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

Formula

C15 H21 N3 O3 S

Formal charge

0

Molecular weight

323.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C
SMILES CACTVS 3.352 C[CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)=O
Canonical SMILES CACTVS 3.352 C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O

IUPAC InChI

InChI=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

IUPAC InChI key

AUJQAKJLNYFOHT-CMPLNLGQSA-N
0D3

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-17

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned