BioLiP

PDB

BioLiP

PDB CCD ID:

1QS

Number of entries in BioLiP:

Chemical formula:

C21 H15 F2 N3 O3 S

InChI:

InChI=1S/C21H15F2N3O3S/c22-16-9-17(23)11-19(10-16)30(28,29)18-4-1-14(2-5-18)12-25-21(27)15-3-6-20-24-7-8-26(20)13-15/h1-11,13H,12H2,(H,25,27)

InChIKey:

XRDVXQQZLHVEQZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CNC(=O)c2ccc3nccn3c2)S(=O)(=O)c4cc(cc(c4)F)F
CACTVS 3.370	Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2
ACDLabs 12.01	Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3ccc4nccn4c3

Name:

N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide

ChEMBL:

CHEMBL2420629

ZINC:

ZINC000095920765

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).