BioLiP

PDB

BioLiP

PDB CCD ID:

A1IGA

Number of entries in BioLiP:

Chemical formula:

C16 H14 F3 N3 O S

InChI:

InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

InChIKey:

CCHLMSUZHFPSFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(ccnc1CSc2[nH]c3ccccc3n2)OCC(F)(F)F
CACTVS 3.385	Cc1c(CSc2[nH]c3ccccc3n2)nccc1OCC(F)(F)F

Name:

Lansoprazole sulfide;
2-[[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfanyl]-1H-benzimidazole

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).