Chemical Components in the PDB

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2BG : Summary

Code

2BG

One-letter code

X

Molecule name

1-(1,3-benzothiazol-2-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1,3-benzothiazol-2-yl)methanamine
OpenEye OEToolkits 1.7.6 1,3-benzothiazol-2-ylmethanamine

Formula

C8 H8 N2 S

Formal charge

0

Molecular weight

164.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c2ccccc2sc1CN
SMILES CACTVS 3.385 NCc1sc2ccccc2n1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)nc(s2)CN
Canonical SMILES CACTVS 3.385 NCc1sc2ccccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)nc(s2)CN

IUPAC InChI

InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2

IUPAC InChI key

VLBUERZRFSORRZ-UHFFFAOYSA-N
2BG

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-18

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned