BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRE

Number of entries in BioLiP:

Chemical formula:

C24 H24 Cl F3 N4 O3 S

InChI:

InChI=1S/C24H24ClF3N4O3S/c1-2-19-21(32-12-18(25)7-8-20(32)30-19)22(33)29-11-15-3-5-16(6-4-15)17-9-23(10-17)13-31(14-23)36(34,35)24(26,27)28/h3-8,12,17H,2,9-11,13-14H2,1H3,(H,29,33)

InChIKey:

GIXVZWVAKMICTO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(n2cc(ccc2n1)Cl)C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)S(=O)(=O)C(F)(F)F
CACTVS 3.385	CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)[S](=O)(=O)C(F)(F)F

Name:

6-chloranyl-2-ethyl-N-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-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).