Chemical Components in the PDB

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I1B : Summary

Code

I1B

One-letter code

X

Molecule name

6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Formula

C10 H9 N3 S

Formal charge

0

Molecular weight

203.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C)c2n3cnnc3sc2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c2c(c1)sc3n2cnn3)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c2n3cnnc3sc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c2c(c1)sc3n2cnn3)C

IUPAC InChI

InChI=1S/C10H9N3S/c1-6-3-7(2)9-8(4-6)14-10-12-11-5-13(9)10/h3-5H,1-2H3

IUPAC InChI key

OSXXJJFPJYFCPT-UHFFFAOYSA-N
I1B

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-08

Last modified at

2023-01-20

Status

Released

Obsoleted

Not Assigned