Chemical Components in the PDB

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OCS : Summary

Code

OCS

One-letter code

C

Molecule name

CYSTEINESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 3-sulfo-L-alanine
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-sulfo-propanoic acid

Formula

C3 H7 N O5 S

Formal charge

0

Molecular weight

169.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CC(C(=O)O)N
SMILES CACTVS 3.385 N[CH](C[S](O)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(C(C(=O)O)N)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](C[S](O)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H](C(=O)O)N)S(=O)(=O)O

IUPAC InChI

InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

IUPAC InChI key

XVOYSCVBGLVSOL-REOHCLBHSA-N
OCS

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned