Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5J4 : Summary

Code

5J4

One-letter code

X

Molecule name

2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
OpenEye OEToolkits 1.9.2 2-[6-(cyclobutadienylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol

Formula

C14 H9 N3 O S2

Formal charge

0

Molecular weight

299.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4
SMILES CACTVS 3.385 Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O
Canonical SMILES CACTVS 3.385 Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O

IUPAC InChI

InChI=1S/C14H9N3OS2/c18-12-7-19-13(17-12)14-16-10-5-4-9(6-11(10)20-14)15-8-2-1-3-8/h1-7,15,18H

IUPAC InChI key

AMUPGDQXMKYKJQ-UHFFFAOYSA-N
5J4

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-29

Last modified at

2016-09-23

Status

Released

Obsoleted

Not Assigned