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Summary Geometry Related PDB entries

DUI

Summary

Name:	4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
Formula:	C13 H11 N3 O4
Formal charge:	0
Formula weight:	273.244 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)CCC1N1C(=O)c2cccc(N)c2C1=O
InChI	InChI	1.03	InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m1/s1
InChIKey	InChI	1.03	UVSMNLNDYGZFPF-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc2C(=O)N([C@@H]3CCC(=O)NC3=O)C(=O)c12
SMILES	CACTVS	3.385	Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)N)C(=O)N(C2=O)[C@@H]3CCC(=O)NC3=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)N)C(=O)N(C2=O)C3CCC(=O)NC3=O

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