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Summary Geometry Related PDB entries

MIQ

Summary

Name:	2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
Formula:	C17 H17 N3 O5
Formal charge:	0
Formula weight:	343.334 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-morpholin-4-yl-isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1
InChI	InChI	1.06	InChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1
InChIKey	InChI	1.06	CCCSRHUSXCBFJZ-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CC[C@H](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1
SMILES	CACTVS	3.385	O=C1CC[CH](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1N3CCOCC3)C(=O)N(C2=O)[C@H]4CCC(=O)NC4=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1N3CCOCC3)C(=O)N(C2=O)C4CCC(=O)NC4=O

247947

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