BioLiP

PDB

BioLiP

PDB CCD ID:

9M2

Number of entries in BioLiP:

Chemical formula:

C24 H28 F N5 O

InChI:

InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27)

InChIKey:

CGEINWMYWNHNPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F
CACTVS 3.385	CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C

Name:

1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

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).