BioLiP

PDB

BioLiP

PDB CCD ID:

W3K

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3

InChI:

InChI=1S/C16H17N3/c1-11-4-9-14-15(10-11)18-16(17-14)12-5-7-13(8-6-12)19(2)3/h4-10H,1-3H3,(H,17,18)

InChIKey:

DCBQWCSRVVGWAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc(cc1)c2[nH]c3ccc(C)cc3n2
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)nc([nH]2)c3ccc(cc3)N(C)C

Name:

N,N-dimethyl-4-(5-methyl-1H-benzimidazol-2-yl)aniline

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).