BioLiP

PDB

BioLiP

PDB CCD ID:

A1LY1

Number of entries in BioLiP:

Chemical formula:

C32 H37 N5 O6

InChI:

InChI=1S/C32H37N5O6/c1-33-32(40)37-14-10-25-19-29(28(21-27(25)37)42-18-17-41-2)43-26-7-11-34-30(20-26)35-31(39)24-5-3-22(4-6-24)23-8-12-36(13-9-23)15-16-38/h3-7,10-11,14,19-21,23,38H,8-9,12-13,15-18H2,1-2H3,(H,33,40)(H,34,35,39)

InChIKey:

IBHOLSBDZMIPPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(cc4)C5CCN(CCO)CC5)c3)c(OCCOC)cc12
OpenEye OEToolkits 2.0.7	CNC(=O)n1ccc2c1cc(c(c2)Oc3ccnc(c3)NC(=O)c4ccc(cc4)C5CCN(CC5)CCO)OCCOC

Name:

Tasurgratinib;
E-7090

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).