Chemical Components in the PDB

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BTS : Summary

Code

BTS

One-letter code

X

Molecule name

3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
OpenEye OEToolkits 1.5.0 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid

Formula

C10 H11 N O3 S3

Formal charge

0

Molecular weight

289.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCCSc1nc2ccccc2s1
SMILES CACTVS 3.341 O[S](=O)(=O)CCCSc1sc2ccccc2n1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(s2)SCCCS(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)CCCSc1sc2ccccc2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc(s2)SCCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)

IUPAC InChI key

XBNHRNFODJOFRU-UHFFFAOYSA-N
BTS

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned