Chemical Components in the PDB

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P9S : Summary

Code

P9S

One-letter code

C

Molecule name

dihydroxypropylcysteine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{R})-2-azanyl-3-[(2~{R})-2,3-bis(oxidanyl)propyl]sulfanyl-propanoic acid

Formula

C6 H13 N O4 S

Formal charge

0

Molecular weight

195.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CSC[CH](O)CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 C(C(CSCC(C(=O)O)N)O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CSC[C@H](O)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 C([C@H](CSC[C@@H](C(=O)O)N)O)O

IUPAC InChI

InChI=1S/C6H13NO4S/c7-5(6(10)11)3-12-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)/t4-,5+/m1/s1

IUPAC InChI key

GPWYBXDQHZIBPR-UHNVWZDZSA-N
P9S

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2016-07-26

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned