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- ChemComp-34L: (8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34L
NameName: (8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
Commentinhibitor*YM

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Chemical information

Composition
Formula: C13H8N4OS / Number of atoms: 27 / Formula weight: 268.294 / Formal charge: 0
Others

4qmo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QMO
History
Create componentJun 17, 2014
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C\1Nc4c(C/1=C\c2cncn2)c3scnc3cc4
CACTVS 3.385O=C1Nc2ccc3ncsc3c2C1=Cc4[nH]cnc4
OpenEye OEToolkits 1.7.6c1cc2c(c3c1ncs3)C(=Cc4cnc[nH]4)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccc3ncsc3c2/C1=C/c4[nH]cnc4
OpenEye OEToolkits 1.7.6c1cc2c(c3c1ncs3)/C(=C/c4cnc[nH]4)/C(=O)N2

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InChI

InChI 1.03InChI=1S/C13H8N4OS/c18-13-8(3-7-4-14-5-15-7)11-9(17-13)1-2-10-12(11)19-6-16-10/h1-6H,(H,14,15)(H,17,18)/b8-3-

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InChIKey

InChI 1.03VFBGXTUGODTSPK-BAQGIRSFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
OpenEye OEToolkits 1.7.6(8Z)-8-(1H-imidazol-5-ylmethylidene)-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one

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PDB entries

Showing all 1 items

PDB-4qmo:
MST3 IN COMPLEX WITH Imidazolo-oxindole PKR inhibitor C16

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