BioLiP

PDB

BioLiP

PDB CCD ID:

DO0

Number of entries in BioLiP:

Chemical formula:

C14 H12 N2 O5

InChI:

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:

BAYMXHFHBGSGCP-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O)c3C2=O
OpenEye OEToolkits 2.0.7	CC1(CCC(=O)NC1=O)N2C(=O)c3cccc(c3C2=O)O
ACDLabs 12.01	O=C1NC(=O)CCC1(C)N1C(=O)c2cccc(O)c2C1=O
CACTVS 3.385	C[C@]1(CCC(=O)NC1=O)N2C(=O)c3cccc(O)c3C2=O

Name:

4-hydroxy-2-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).