Chemical Components in the PDB

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BEA : Summary

Code

BEA

One-letter code

X

Molecule name

5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE

Synonyms

TRICYCLAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium
OpenEye OEToolkits 1.5.0 8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ium

Formula

C9 H8 N3 S

Formal charge

1

Molecular weight

190.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2[nH+]c3sc1c(c(ccc1)C)n3c2
SMILES CACTVS 3.341 Cc1cccc2sc3[nH+]ncn3c12
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc2c1n3cn[nH+]c3s2
Canonical SMILES CACTVS 3.341 Cc1cccc2sc3[nH+]ncn3c12
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc2c1n3cn[nH+]c3s2

IUPAC InChI

InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1

IUPAC InChI key

DQJCHOQLCLEDLL-UHFFFAOYSA-O
BEA

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned