BioLiP

PDB

BioLiP

PDB CCD ID:

I00

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O3 S

InChI:

InChI=1S/C13H17NO3S/c15-5-1-2-12-8-10(9-18-12)13(16)14-11-3-6-17-7-4-11/h5,8-9,11H,1-4,6-7H2,(H,14,16)

InChIKey:

AYXNENHDYPBMFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=CCCc1scc(c1)C(=O)NC2CCOCC2
OpenEye OEToolkits 2.0.7	c1c(csc1CCC=O)C(=O)NC2CCOCC2

Name:

~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide;
TAK-418 derivertive

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).