Chemical Components in the PDB

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CZS : Summary

Code

CZS

One-letter code

A

Molecule name

3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-3-(6-chloranyl-1,3-benzothiazol-2-yl)propanoic acid

Formula

C10 H9 Cl N2 O2 S

Formal charge

0

Molecular weight

256.709 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(Cc2sc1cc(Cl)ccc1n2)C(=O)O
SMILES CACTVS 3.385 N[CH](Cc1sc2cc(Cl)ccc2n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Cl)sc(n2)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1sc2cc(Cl)ccc2n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Cl)sc(n2)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H9ClN2O2S/c11-5-1-2-7-8(3-5)16-9(13-7)4-6(12)10(14)15/h1-3,6H,4,12H2,(H,14,15)/t6-/m0/s1

IUPAC InChI key

KSSCXTPJNWLKBQ-LURJTMIESA-N
CZS

wwPDB Information

Atom count

25 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2017-10-09

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned