Chemical Components in the PDB

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A1D64 : Summary

Code

A1D64

One-letter code

C

Molecule name

(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid

Synonyms

S-(4-aminophenyl)cysteine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid

Formula

C9 H12 N2 O2 S

Formal charge

0

Molecular weight

212.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CSc1ccc(N)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N)SCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CSc1ccc(N)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N)SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H12N2O2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1

IUPAC InChI key

MKNUDZLYGPHPRY-QMMMGPOBSA-N
A1D64

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2024-03-27

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned