Chemical Components in the PDB

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ITZ : Summary

Code

ITZ

One-letter code

X

Molecule name

2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 2.0.7 2-[(1~{S},2~{S})-1-azanyl-2-methyl-butyl]-1,3-thiazole-4-carboxylic acid

Formula

C9 H14 N2 O2 S

Formal charge

0

Molecular weight

214.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(c1nc(C(=O)O)cs1)C(CC)C
SMILES CACTVS 3.385 CC[CH](C)[CH](N)c1scc(n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCC(C)C(c1nc(cs1)C(=O)O)N
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@H](N)c1scc(n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C)[C@@H](c1nc(cs1)C(=O)O)N

IUPAC InChI

InChI=1S/C9H14N2O2S/c1-3-5(2)7(10)8-11-6(4-14-8)9(12)13/h4-5,7H,3,10H2,1-2H3,(H,12,13)/t5-,7-/m0/s1

IUPAC InChI key

FONDEYGOPBRTIE-FSPLSTOPSA-N
ITZ

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned