VTS

N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide

Created:	2023-09-18
Last modified:	2023-11-08

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1 entries where VTS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	12

2D diagram of VTS

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Chemical Component Summary
Name	N-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)phenoxy]ethyl]-~{N}-methyl-prop-2-enamide
Formula	C₁₉ H₁₆ Cl₂ N₂ O₃
Molecular Weight	391.248
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)OCCN(C)C(=O)C=C
SMILES	CACTVS	3.385	CN(CCOc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C
SMILES	OpenEye OEToolkits	2.0.7	CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C
Canonical SMILES	CACTVS	3.385	CN(CCOc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C
InChI	InChI	1.06	InChI=1S/C19H16Cl2N2O3/c1-3-19(24)23(2)6-7-25-15-4-5-17(21)18(11-15)26-16-9-13(12-22)8-14(20)10-16/h3-5,8-11H,1,6-7H2,2H3
InChIKey	InChI	1.06	MYJVBQAXXKBPNA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	169408446

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.