ESQ

6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one

Created:	2018-04-11
Last modified:	2018-05-30

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1 entries where ESQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	12

2D diagram of ESQ

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Chemical Component Summary
Name	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
Systematic Name (OpenEye OEToolkits)	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
Formula	C₂₃ H₂₈ Cl N₅ O₃
Molecular Weight	457.953
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N(C2)CCN5CCOCC5
Canonical SMILES	CACTVS	3.385	Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N(C2)CCN5CCOCC5
InChI	InChI	1.03	InChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)
InChIKey	InChI	1.03	GWFKQIHFNOHJAK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4213926
PubChem	129077836
ChEMBL	CHEMBL4213926

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.