J8X

(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile

Created:	2021-04-26
Last modified:	2021-11-24

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1 entries where J8X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	16

2D diagram of J8X

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Chemical Component Summary
Name	(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile
Systematic Name (OpenEye OEToolkits)	(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile
Formula	C₁₉ H₁₇ N₃ O₂
Molecular Weight	319.357
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2
SMILES	OpenEye OEToolkits	2.0.7	CN(CCO)c1ccc(cc1)C=C(C#N)c2nc3ccccc3o2
Canonical SMILES	CACTVS	3.385	CN(CCO)c1ccc(cc1)\C=C(C#N)\c2oc3ccccc3n2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2nc3ccccc3o2
InChI	InChI	1.03	InChI=1S/C19H17N3O2/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+
InChIKey	InChI	1.03	PARAUTMXYRINAC-NTCAYCPXSA-N

Related Resource References

Resource Name	Reference
PubChem	138666781

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.