YFG

7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one

Created:	2021-02-24
Last modified:	2021-04-21

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1 entries where YFG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	6

2D diagram of YFG

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Chemical Component Summary
Name	7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	7-(cyclopentylamino)-5-fluoranyl-2-[(4-oxidanylcyclohexyl)sulfanylmethyl]-3~{H}-quinazolin-4-one
Formula	C₂₀ H₂₆ F N₃ O₂ S
Molecular Weight	391.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CCCC4)O
SMILES	CACTVS	3.385	O[CH]1CC[CH](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC4
Canonical SMILES	CACTVS	3.385	O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC4
InChI	InChI	1.03	InChI=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-
InChIKey	InChI	1.03	FUHIIFURQIAPDZ-SHTZXODSSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.