BioLiP

PDB

BioLiP

PDB CCD ID:

ZL5

Number of entries in BioLiP:

Chemical formula:

C18 H14 F4 N6

InChI:

InChI=1S/C18H14F4N6/c1-10-4-3-5-12-16(13-8-11(18(20,21)22)6-7-14(13)19)25-28(17(10)12)9-15-23-26-27(2)24-15/h3-8H,9H2,1-2H3

InChIKey:

MMEFXWUINPSTPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1nc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c3cccc(C)c23)nn1
CACTVS 3.385	Cn1nnc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c4cccc(C)c24)n1
OpenEye OEToolkits 2.0.7	Cc1cccc2c1n(nc2c3cc(ccc3F)C(F)(F)F)Cc4nnn(n4)C

Name:

3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole

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).