BioLiP

PDB

BioLiP

PDB CCD ID:

T91

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O

InChI:

InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)

InChIKey:

UNNWFVAPBAIWDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(C)(C)C(=O)NCCc1[nH]c2ccccc2n1
ACDLabs 12.01	n1c(CCNC(C(C)(C)C)=O)nc2c1cccc2

Name:

N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide

ZINC:

ZINC000000201092

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).