BioLiP

PDB

BioLiP

PDB CCD ID:

DJH

Number of entries in BioLiP:

Chemical formula:

C25 H24 F3 N5 O3

InChI:

InChI=1S/C25H24F3N5O3/c1-15-3-2-4-19-21(15)24(23(36)33(19)13-20(34)29-14-25(26,27)28)7-9-32(10-8-24)22(35)16-5-6-18-17(11-16)12-30-31-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,29,34)(H,30,31)

InChIKey:

OQTWZMQWXKMALD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)c12
OpenEye OEToolkits 2.0.6	Cc1cccc2c1C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)NCC(F)(F)F

Name:

2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide

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).