Chemical Components in the PDB

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TBL : Summary

Code

TBL

One-letter code

X

Molecule name

N-[(4-methoxyphenyl)sulfonyl]-D-alanine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(4-methoxyphenyl)sulfonyl]-D-alanine
OpenEye OEToolkits 1.5.0 (2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid

Formula

C10 H13 N O5 S

Formal charge

0

Molecular weight

259.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1ccc(OC)cc1)C
SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)OC
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N[C@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)OC

IUPAC InChI

InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1

IUPAC InChI key

XTCIPBHRVYICGT-SSDOTTSWSA-N
TBL

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned