BioLiP

PDB

BioLiP

PDB CCD ID:

WLL

Number of entries in BioLiP:

Chemical formula:

C15 H13 N3 O3 S

InChI:

InChI=1S/C15H13N3O3S/c1-21-10-4-2-3-9(7-10)8-16-14(20)12-17-13(19)11-5-6-22-15(11)18-12/h2-7H,8H2,1H3,(H,16,20)(H,17,18,19)

InChIKey:

JBLVGKQIAQNLEM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cccc(CNC(=O)C2=Nc3sccc3C(=O)N2)c1
ACDLabs 12.01	O=C(C2=Nc1sccc1C(=O)N2)NCc3cccc(OC)c3
OpenEye OEToolkits 1.7.6	COc1cccc(c1)CNC(=O)C2=Nc3c(ccs3)C(=O)N2

Name:

N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide

ChEMBL:

CHEMBL3337881

ZINC:

ZINC000098209577

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).