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Summary Geometry Related PDB entries

ESQ

Summary

Name:	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
Formal charge:	0
Formula weight:	457.953 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3
SMILES	CACTVS	3.385	Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CCN5CCOCC5)C(=O)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N(C2)CCN5CCOCC5
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1c3c(cnc(n3)NC4CCOCC4)Cl)C(=O)N(C2)CCN5CCOCC5

222415

건을2024-07-10부터공개중

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