Chemical Components in the PDB

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CGD : Summary

Code

CGD

One-letter code

X

Molecule name

1,3-benzothiazol-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-benzothiazol-2-ol
OpenEye OEToolkits 2.0.6 1,3-benzothiazol-2-ol

Formula

C7 H5 N O S

Formal charge

0

Molecular weight

151.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc2c(c1)sc(O)n2
SMILES CACTVS 3.385 Oc1sc2ccccc2n1
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(s2)O
Canonical SMILES CACTVS 3.385 Oc1sc2ccccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(s2)O

IUPAC InChI

InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

IUPAC InChI key

YEDUAINPPJYDJZ-UHFFFAOYSA-N
CGD

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-22

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned