Chemical Components in the PDB

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85F : Summary

Code

85F

One-letter code

C

Molecule name

(2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid

Synonyms

L-Lanthionine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-azanyl-3-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid

Formula

C6 H12 N2 O4 S

Formal charge

0

Molecular weight

208.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CSC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(C(C(=O)O)N)SCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

IUPAC InChI key

DWPCPZJAHOETAG-IMJSIDKUSA-N
85F

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2017-04-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned