BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2O

Number of entries in BioLiP:

Chemical formula:

C23 H28 F2 N4 O

InChI:

InChI=1S/C23H28F2N4O/c1-15(2)14-29-22-12-20(23(30)26-7-8-28(3)4)17(10-18(22)13-27-29)9-16-5-6-19(24)11-21(16)25/h5-6,10-13,15H,7-9,14H2,1-4H3,(H,26,30)

InChIKey:

TUBNXZBDPQKQDZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)Cn1c2cc(c(cc2cn1)Cc3ccc(cc3F)F)C(=O)NCCN(C)C
ACDLabs 12.01	CN(C)CCNC(=O)c1cc2c(cc1Cc1ccc(F)cc1F)cnn2CC(C)C
CACTVS 3.385	CC(C)Cn1ncc2cc(Cc3ccc(F)cc3F)c(cc12)C(=O)NCCN(C)C

Name:

5-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-1H-indazole-6-carboxamide

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).