VW2

N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide

Created:	2023-09-19
Last modified:	2023-11-08

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1 entries where VW2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	16

2D diagram of VW2

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Chemical Component Summary
Name	N-[2-(2-{[(4R)-6-chloro-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-[2-(6-chloranyl-2-cyano-indolizin-8-yl)oxyphenoxy]ethyl]-~{N}-methyl-propanamide
Formula	C₂₁ H₂₀ Cl N₃ O₃
Molecular Weight	397.855
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N(C)CCOc1ccccc1Oc1cc(Cl)cn2cc(cc12)C#N
SMILES	CACTVS	3.385	CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn3cc(cc23)C#N
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(C)CCOc1ccccc1Oc2cc(cn3c2cc(c3)C#N)Cl
Canonical SMILES	CACTVS	3.385	CCC(=O)N(C)CCOc1ccccc1Oc2cc(Cl)cn3cc(cc23)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N(C)CCOc1ccccc1Oc2cc(cn3c2cc(c3)C#N)Cl
InChI	InChI	1.06	InChI=1S/C21H20ClN3O3/c1-3-21(26)24(2)8-9-27-18-6-4-5-7-19(18)28-20-11-16(22)14-25-13-15(12-23)10-17(20)25/h4-7,10-11,13-14H,3,8-9H2,1-2H3
InChIKey	InChI	1.06	OANNJTAOFACLCJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169452784

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.