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- ChemComp-YFG: 7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: YFG
NameName: 7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one

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Chemical information

Composition
Formula: C20H26FN3O2S / Number of atoms: 53 / Formula weight: 391.503 / Formal charge: 0
Others

7lun

Type: non-polymer / PDB classification: HETAIN / Three letter code: YFG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LUN
History
Create componentFeb 24, 2021
Initial releaseApr 21, 2021
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 12.01C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CCCC4)O
CACTVS 3.385O[CH]1CC[CH](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2
OpenEye OEToolkits 2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC4

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2
OpenEye OEToolkits 2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC4

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InChI

InChI 1.03InChI=1S/C20H26FN3O2S/c21-16-9-13(22-12-3-1-2-4-12)10-17-19(16)20(26)24-18(23-17)11-27-15-7-5-14(25)6-8-15/h9-10,12,14-15,22,25H,1-8,11H2,(H,23,24,26)/t14-,15-

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InChIKey

InChI 1.03FUHIIFURQIAPDZ-SHTZXODSSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
OpenEye OEToolkits 2.0.77-(cyclopentylamino)-5-fluoranyl-2-[(4-oxidanylcyclohexyl)sulfanylmethyl]-3~{H}-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-7lun:
Human PARP14 (ARTD8), catalytic fragment in complex with RBN011980

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