XAV

2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol

Created:	2009-12-04
Last modified:	2011-06-04

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3 entries where XAV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	13

2D diagram of XAV

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Chemical Component Summary
Name	2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
Systematic Name (OpenEye OEToolkits)	2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
Formula	C₁₄ H₁₁ F₃ N₂ O S
Molecular Weight	312.31
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F
Canonical SMILES	CACTVS	3.352	Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKey	InChI	1.03	KLGQSVMIPOVQAX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1086580
PubChem	2726824, 135418940
ChEMBL	CHEMBL1086580
ChEBI	CHEBI:62878

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.