BioLiP

PDB

BioLiP

PDB CCD ID:

F4U

Number of entries in BioLiP:

Chemical formula:

C13 H10 N2 O5

InChI:

InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1

InChIKey:

LJBQRRQTZUJWRC-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1O)C(=O)N(C2=O)C3CCC(=O)NC3=O
OpenEye OEToolkits 2.0.7	c1cc2c(cc1O)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O
CACTVS 3.385	Oc1ccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c2c1
CACTVS 3.385	Oc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c1

Name:

2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione

ChEMBL:

CHEMBL560448

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).