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- ChemComp-5J4: 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5J4
NameName: 2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol

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Chemical information

Composition
Formula: C14H9N3OS2 / Number of atoms: 29 / Formula weight: 299.371 / Formal charge: 0
Others

5dwv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5J4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DWV
History
Create componentSep 29, 2015
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2
OpenEye OEToolkits 1.9.2c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03AMUPGDQXMKYKJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
OpenEye OEToolkits 1.9.22-[6-(cyclobutadienylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol

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PDB entries

Showing all 1 items

PDB-5dwv:
Crystal structure of the Luciferase complexed with substrate analogue

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