Chemical Components in the PDB

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ZQA : Summary

Code

ZQA

One-letter code

X

Molecule name

4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole
OpenEye OEToolkits 2.0.7 4-ethyl-2-(1~{H}-imidazol-5-yl)-1,3-thiazole

Formula

C8 H9 N3 S

Formal charge

0

Molecular weight

179.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1csc(n1)c1[NH]cnc1
SMILES CACTVS 3.385 CCc1csc(n1)c2[nH]cnc2
SMILES OpenEye OEToolkits 2.0.7 CCc1csc(n1)c2cnc[nH]2
Canonical SMILES CACTVS 3.385 CCc1csc(n1)c2[nH]cnc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1csc(n1)c2cnc[nH]2

IUPAC InChI

InChI=1S/C8H9N3S/c1-2-6-4-12-8(11-6)7-3-9-5-10-7/h3-5H,2H2,1H3,(H,9,10)

IUPAC InChI key

RXFWINHPQUVOEC-UHFFFAOYSA-N
ZQA

wwPDB Information

Atom count

21 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-19

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned