BioLiP

PDB

BioLiP

PDB CCD ID:

20C

Number of entries in BioLiP:

Chemical formula:

C16 H11 N O5

InChI:

InChI=1S/C16H11NO5/c1-8-3-2-4-11-13(8)15(20)17(14(11)19)9-5-6-10(16(21)22)12(18)7-9/h2-7,18H,1H3,(H,21,22)

InChIKey:

SPKSOWKQTVDRTK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1cccc2C(=O)N(c3ccc(C(O)=O)c(O)c3)C(=O)c12
OpenEye OEToolkits 1.7.0	Cc1cccc2c1C(=O)N(C2=O)c3ccc(c(c3)O)C(=O)O
ACDLabs 11.02	O=C(O)c1ccc(cc1O)N3C(=O)c2cccc(c2C3=O)C

Name:

2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid;
2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindol-2-yl)benzoic acid

ChEMBL:

CHEMBL1229792

ZINC:

ZINC000058631509

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).