BioLiP

PDB

BioLiP

PDB CCD ID:

A1BW7

Number of entries in BioLiP:

Chemical formula:

C27 H26 N6 O

InChI:

InChI=1S/C27H26N6O/c1-17-29-9-10-32(17)15-19-11-23(20-5-6-20)22-7-8-25-27(24(22)12-19)30-31-33(25)16-18-3-4-21(14-28)26(13-18)34-2/h3-4,9-13,20H,5-8,15-16H2,1-2H3

InChIKey:

MMRIZPIUJGQPIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cc1nccn1Cc1cc2c(CCc3c2nnn3Cc2ccc(C#N)c(OC)c2)c(c1)C1CC1
CACTVS 3.385	COc1cc(Cn2nnc3c2CCc4c(cc(Cn5ccnc5C)cc34)C6CC6)ccc1C#N
OpenEye OEToolkits 3.1.0.0	Cc1nccn1Cc2cc-3c(c(c2)C4CC4)CCc5c3nnn5Cc6ccc(c(c6)OC)C#N

Name:

4-({6-cyclopropyl-8-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazol-3-yl}methyl)-2-methoxybenzonitrile

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).