BioLiP

PDB

BioLiP

PDB CCD ID:

B4J

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O4 S

InChI:

InChI=1S/C24H26N4O4S/c1-28-10-9-18-21(14-28)33-24(26-18)27-23(30)16-6-4-5-15(11-16)13-25-22(29)17-7-8-19(31-2)20(12-17)32-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27,30)

InChIKey:

FDNORQUIWSIWKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(cc(ccc1OC)C(NCc2cccc(c2)C(Nc4nc3CCN(Cc3s4)C)=O)=O)OC
OpenEye OEToolkits 2.0.6	CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1
CACTVS 3.385	COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3

Name:

3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide

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).