BioLiP

PDB

BioLiP

PDB CCD ID:

A1BW8

Number of entries in BioLiP:

Chemical formula:

C29 H27 F4 N7

InChI:

InChI=1S/C29H27F4N7/c1-4-39-16-24(28(36-39)29(31,32)33)22-12-20(14-38-10-9-34-18(38)3)13-23-21(22)6-8-26-27(23)35-37-40(26)15-19-5-7-25(30)17(2)11-19/h5,7,9-13,16H,4,6,8,14-15H2,1-3H3

InChIKey:

XLTBFORPJOMOPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1cc(c2cc(Cn3ccnc3C)cc4c2CCc5n(Cc6ccc(F)c(C)c6)nnc45)c(n1)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CCn1cc(c(n1)C(F)(F)F)c2cc(cc-3c2CCc4c3nnn4Cc5ccc(c(c5)C)F)Cn6ccnc6C
ACDLabs 14.52	FC(F)(F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2c1CCc1c2nnn1Cc1ccc(F)c(C)c1

Name:

(6P)-6-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-8-[(2-methyl-1H-imidazol-1-yl)methyl]-4,5-dihydro-3H-naphtho[1,2-d][1,2,3]triazole

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).