YOX

2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile

Created:	2023-12-08
Last modified:	2024-09-25

Find Related PDB Entry
1 entries where YOX 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	30
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	10

2D diagram of YOX

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile
Formula	C₁₄ H₁₃ I N₂
Molecular Weight	336.171
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Ic1cccc2c1[nH]c(C3CCCC3)c2C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c([nH]c2c(c1)I)C3CCCC3)C#N
Canonical SMILES	CACTVS	3.385	Ic1cccc2c1[nH]c(C3CCCC3)c2C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c([nH]c2c(c1)I)C3CCCC3)C#N
InChI	InChI	1.06	InChI=1S/C14H13IN2/c15-12-7-3-6-10-11(8-16)13(17-14(10)12)9-4-1-2-5-9/h3,6-7,9,17H,1-2,4-5H2
InChIKey	InChI	1.06	BBYDGWHLEKHRAJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168287285
ChEMBL	CHEMBL5198172

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.