Chemical Components in the PDB

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IAW : Summary

Code

IAW

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C9 H7 N3 O S

Formal charge

0

Molecular weight

205.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2n3cnnc3sc2c1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)sc3n2cnn3
Canonical SMILES CACTVS 3.385 COc1ccc2n3cnnc3sc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2c(c1)sc3n2cnn3

IUPAC InChI

InChI=1S/C9H7N3OS/c1-13-6-2-3-7-8(4-6)14-9-11-10-5-12(7)9/h2-5H,1H3

IUPAC InChI key

VBZWNZIFSFRMTM-UHFFFAOYSA-N
IAW

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-04

Last modified at

2023-01-20

Status

Released

Obsoleted

Not Assigned