BioLiP

PDB

BioLiP

PDB CCD ID:

K6C

Number of entries in BioLiP:

Chemical formula:

C26 H27 N5 O3

InChI:

InChI=1S/C26H27N5O3/c1-30(2)26(32)19-7-5-18(6-8-19)13-14-31-17-24(28-29-31)20-9-11-23(27-16-20)22-15-21(33-3)10-12-25(22)34-4/h5-12,15-17H,13-14H2,1-4H3

InChIKey:

IWENWSLJIVZDTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(OC)c(c1)c2ccc(cn2)c3cn(CCc4ccc(cc4)C(=O)N(C)C)nn3
ACDLabs 12.01	CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1ccc(cc1)CCn2cc(nn2)c3ccc(nc3)c4cc(ccc4OC)OC

Name:

4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide

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).