BioLiP

PDB

BioLiP

PDB CCD ID:

0VN

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4

InChI:

InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)

InChIKey:

BQPYYTDDPDJCGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2
CACTVS 3.370	CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
OpenEye OEToolkits 1.7.6	CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N

Name:

2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile

ChEMBL:

CHEMBL2071612

ZINC:

ZINC000082740559

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).