Chemical Components in the PDB

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NZ2 : Summary

Code

NZ2

One-letter code

X

Molecule name

N-(methylsulfonyl)-N-phenyl-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(methylsulfonyl)-N-phenyl-L-alanine
OpenEye OEToolkits 1.7.6 (2S)-2-[methylsulfonyl(phenyl)amino]propanoic acid

Formula

C10 H13 N O4 S

Formal charge

0

Molecular weight

243.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C
SMILES CACTVS 3.370 C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)O)N(c1ccccc1)S(=O)(=O)C
Canonical SMILES CACTVS 3.370 C[C@H](N(c1ccccc1)[S](C)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)O)N(c1ccccc1)S(=O)(=O)C

IUPAC InChI

InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1

IUPAC InChI key

RIWCJTAAIOCFTR-QMMMGPOBSA-N
NZ2

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-05

Last modified at

2014-05-16

Status

Released

Obsoleted

Not Assigned