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- ChemComp-VIH: 7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: VIH
NameName: 7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one

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Chemical information

Composition
Formula: C11H9ClN4OS2 / Number of atoms: 28 / Formula weight: 312.798 / Formal charge: 0
Others

8crc

Type: non-polymer / PDB classification: HETAIN / Three letter code: VIH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CRC
History
Create componentMar 8, 2023
Modify nameApr 4, 2023
Initial releaseAug 16, 2023
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

CACTVS 3.385Clc1sc2C(=O)N(CC3CC3)C4=NNC(=S)N4c2c1
OpenEye OEToolkits 2.0.7c1c2c(sc1Cl)C(=O)N(C3=NNC(=S)N23)CC4CC4

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SMILES CANONICAL

CACTVS 3.385Clc1sc2C(=O)N(CC3CC3)C4=NNC(=S)N4c2c1
OpenEye OEToolkits 2.0.7c1c2c(sc1Cl)C(=O)N(C3=NNC(=S)N23)CC4CC4

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InChI

InChI 1.06InChI=1S/C11H9ClN4OS2/c12-7-3-6-8(19-7)9(17)15(4-5-1-2-5)10-13-14-11(18)16(6)10/h3,5H,1-2,4H2,(H,14,18)

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InChIKey

InChI 1.06ACSIYLGZFSSIBQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8crc:
Structure of human Plk1 PBD in complex with Allopole-A

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