BioLiP

PDB

BioLiP

PDB CCD ID:

A1JSR

Number of entries in BioLiP:

Chemical formula:

C31 H27 F2 N5 O3 S2

InChI:

InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42)

InChIKey:

YRCHYHRCBXNYNU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCNCc1ccc(nc1)c2sc3c(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)ccnc3c2
OpenEye OEToolkits 2.0.7	COCCNCc1ccc(nc1)c2cc3c(s2)c(ccn3)Oc4ccc(cc4F)NC(=S)NC(=O)Cc5ccc(cc5)F

Name:

Glesatinib;
~{N}-[[3-fluoranyl-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxy-phenyl]carbamothioyl]-2-(4-fluorophenyl)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).