BioLiP

PDB

BioLiP

PDB CCD ID:

JCY

Number of entries in BioLiP:

Chemical formula:

C25 H30 F N5 O

InChI:

InChI=1S/C25H30FN5O/c1-16-20(17(2)30(5)27-16)11-12-32-25-14-19(26)8-9-21(25)18-7-10-24-22(13-18)23(15-29(3)4)28-31(24)6/h7-10,13-14H,11-12,15H2,1-6H3

InChIKey:

YEOAAQMCKFJWKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c(nn4C)CN(C)C)F
ACDLabs 12.01	c1c4c(cc(c1)c2c(cc(cc2)F)OCCc3c(n(C)nc3C)C)c(CN(C)C)nn4C

Name:

1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine

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).