Chemical Components in the PDB

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CS4 : Summary

Code

CS4

One-letter code

C

Molecule name

S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE

Synonyms

(R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[3-(3,4-dichlorophenyl)-3-oxopropyl]-L-cysteine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-[3-(3,4-dichlorophenyl)-3-oxo-propyl]sulfanyl-propanoic acid

Formula

C12 H13 Cl2 N O3 S

Formal charge

0

Molecular weight

322.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(C(=O)CCSCC(C(=O)O)N)cc1Cl
SMILES CACTVS 3.341 N[CH](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)CCSCC(C(=O)O)N)Cl)Cl
Canonical SMILES CACTVS 3.341 N[C@@H](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)CCSC[C@@H](C(=O)O)N)Cl)Cl

IUPAC InChI

InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1

IUPAC InChI key

WBRMJWLALJKZJY-JTQLQIEISA-N
CS4

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2007-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned