XT0

2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile

Created:	2017-01-10
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where XT0 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	17

2D diagram of XT0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
Synonyms	PT512
Systematic Name (OpenEye OEToolkits)	2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile
Formula	C₂₁ H₂₀ N₄ O₂
Molecular Weight	360.409
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCC4
Canonical SMILES	CACTVS	3.385	Oc1cc(Cn2cc(nn2)C3CCCC3)ccc1Oc4ccccc4C#N
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C#N)Oc2ccc(cc2O)Cn3cc(nn3)C4CCCC4
InChI	InChI	1.03	InChI=1S/C21H20N4O2/c22-12-17-7-3-4-8-20(17)27-21-10-9-15(11-19(21)26)13-25-14-18(23-24-25)16-5-1-2-6-16/h3-4,7-11,14,16,26H,1-2,5-6,13H2
InChIKey	InChI	1.03	JZCMMIRMZDKLJY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	124081754

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.