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- ChemComp-TZ7: 2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazoli... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZ7
NameName: 2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one

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Chemical information

Composition
Formula: C16H20N2O2S / Number of atoms: 41 / Formula weight: 304.407 / Formal charge: 0
Others

6we3

Type: non-polymer / PDB classification: HETAIN / Three letter code: TZ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WE3
History
Create componentApr 2, 2020
Initial releaseMar 24, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c3cc2C(=O)NC(CSC1CCC(CC1)O)=Nc2c(C)c3
CACTVS 3.385Cc1cccc2C(=O)NC(=Nc12)CS[CH]3CC[CH](O)CC3
OpenEye OEToolkits 2.0.7Cc1cccc2c1N=C(NC2=O)CSC3CCC(CC3)O

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SMILES CANONICAL

CACTVS 3.385Cc1cccc2C(=O)NC(=Nc12)CS[C@H]3CC[C@H](O)CC3
OpenEye OEToolkits 2.0.7Cc1cccc2c1N=C(NC2=O)CSC3CCC(CC3)O

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InChI

InChI 1.03InChI=1S/C16H20N2O2S/c1-10-3-2-4-13-15(10)17-14(18-16(13)20)9-21-12-7-5-11(19)6-8-12/h2-4,11-12,19H,5-9H2,1H3,(H,17,18,20)/t11-,12-

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InChIKey

InChI 1.03OSFGFBLRIXHPSO-HAQNSBGRSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
OpenEye OEToolkits 2.0.78-methyl-2-[(4-oxidanylcyclohexyl)sulfanylmethyl]-3~{H}-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-6we3:
Human PARP14 (ARTD8), catalytic fragment in complex with compound 3

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