Chemical Components in the PDB

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TJ9 : Summary

Code

TJ9

One-letter code

X

Molecule name

~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide

Formula

C9 H10 N4 O S2

Formal charge

0

Molecular weight

254.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)c2csc(N)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)NC(=O)C)c2csc(n2)N
Canonical SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)c2csc(N)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)NC(=O)C)c2csc(n2)N

IUPAC InChI

InChI=1S/C9H10N4OS2/c1-4-7(6-3-15-8(10)13-6)16-9(11-4)12-5(2)14/h3H,1-2H3,(H2,10,13)(H,11,12,14)

IUPAC InChI key

HJVCYSMRXGHUDT-UHFFFAOYSA-N
TJ9

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-05

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned