BioLiP

PDB

BioLiP

PDB CCD ID:

C16

Number of entries in BioLiP:

Chemical formula:

C16 H10 N2 O2

InChI:

InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3

InChIKey:

MVYDBJXCIFMINH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C#N
CACTVS 3.341	Cc1cccc2C(=O)N(c3ccc(cc3)C#N)C(=O)c12
ACDLabs 10.04	N#Cc1ccc(cc1)N3C(=O)c2cccc(c2C3=O)C

Name:

4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile

ChEMBL:

CHEMBL1231557

DrugBank:

DB07511

ZINC:

ZINC000039046719

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).