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Summary Geometry Related PDB entries

DO0

Summary

Name:	4-hydroxy-2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
Formula:	C14 H12 N2 O5
Formal charge:	0
Formula weight:	288.255 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-hydroxy-2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	2-[3-methyl-2,6-bis(oxidanylidene)piperidin-3-yl]-4-oxidanyl-isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)CCC1(C)N1C(=O)c2cccc(O)c2C1=O
InChI	InChI	1.03	InChI=1S/C14H12N2O5/c1-14(6-5-9(18)15-13(14)21)16-11(19)7-3-2-4-8(17)10(7)12(16)20/h2-4,17H,5-6H2,1H3,(H,15,18,21)/t14-/m1/s1
InChIKey	InChI	1.03	BAYMXHFHBGSGCP-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O)c3C2=O
SMILES	CACTVS	3.385	C[C]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O)c3C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCC(=O)NC1=O)N2C(=O)c3cccc(c3C2=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCC(=O)NC1=O)N2C(=O)c3cccc(c3C2=O)O

227344

數據於2024-11-13公開中

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