A3V

(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol

Created:	2014-11-12
Last modified:	2015-04-15

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3 entries where A3V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	6

2D diagram of A3V

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Chemical Component Summary
Name	(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
Systematic Name (OpenEye OEToolkits)	(1R)-3-azanyl-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
Formula	C₁₆ H₂₅ N O₂
Molecular Weight	263.375
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1cc(ccc1)C(O)CCN)CC2CCCCC2
SMILES	CACTVS	3.385	NCC[CH](O)c1cccc(OCC2CCCCC2)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)OCC2CCCCC2)C(CCN)O
Canonical SMILES	CACTVS	3.385	NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCN)O
InChI	InChI	1.03	InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
InChIKey	InChI	1.03	WJIGGYYSZBWCGC-MRXNPFEDSA-N

Drug Info: DrugBank

DrugBank ID	DB12608
Name	Emixustat
Groups	investigational
Description	Emixustat has been used in trials studying the treatment of Geographic Atrophy, Age-Related Macular Degeneration, and Dry Age-related Macular Degeneration.
Synonyms	Emixustat
Categories	Alcohols Amines Amino Alcohols Benzene Derivatives Ethers Phenols Propanols
CAS number	1141777-14-1

Related Resource References

Resource Name	Reference
PubChem	25221720
ChEMBL	CHEMBL2107821

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.