Chemical Components in the PDB

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PX5 : Summary

Code

PX5

One-letter code

X

Molecule name

4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
OpenEye OEToolkits 1.7.0 4-(1,3-benzothiazol-2-yl)-4-hydroxy-cyclohexa-2,5-dien-1-one

Formula

C13 H9 N O2 S

Formal charge

0

Molecular weight

243.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3C=CC(O)(c1nc2ccccc2s1)C=C3
SMILES CACTVS 3.370 OC1(C=CC(=O)C=C1)c2sc3ccccc3n2
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O
Canonical SMILES CACTVS 3.370 OC1(C=CC(=O)C=C1)c2sc3ccccc3n2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O

IUPAC InChI

InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H

IUPAC InChI key

SDYBYKXWYDVVKP-UHFFFAOYSA-N
PX5

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned