Chemical Components in the PDB

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9U2 : Summary

Code

9U2

One-letter code

X

Molecule name

5-propan-2-yl-1,3-thiazole-4-carbaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-propan-2-yl-1,3-thiazole-4-carbaldehyde

Formula

C7 H9 N O S

Formal charge

0

Molecular weight

155.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)c1scnc1C=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1c(ncs1)C=O
Canonical SMILES CACTVS 3.385 CC(C)c1scnc1C=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1c(ncs1)C=O

IUPAC InChI

InChI=1S/C7H9NOS/c1-5(2)7-6(3-9)8-4-10-7/h3-5H,1-2H3

IUPAC InChI key

ZNCIEQFZRKIVOL-UHFFFAOYSA-N
9U2

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-12

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned