Chemical Components in the PDB

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A1AFC : Summary

Code

A1AFC

One-letter code

X

Molecule name

2,4,5-trimethyl-1,3-thiazole

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4,5-trimethyl-1,3-thiazole
OpenEye OEToolkits 2.0.7 2,4,5-trimethyl-1,3-thiazole

Formula

C6 H9 N S

Formal charge

0

Molecular weight

127.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1sc(C)nc1C
SMILES CACTVS 3.385 Cc1sc(C)c(C)n1
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)C)C
Canonical SMILES CACTVS 3.385 Cc1sc(C)c(C)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)C)C

IUPAC InChI

InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3

IUPAC InChI key

BAMPVSWRQZNDQC-UHFFFAOYSA-N
A1AFC

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-02-22

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned