BioLiP

PDB

BioLiP

PDB CCD ID:

3QI

Number of entries in BioLiP:

Chemical formula:

C14 H13 N3 O S2

InChI:

InChI=1S/C14H13N3OS2/c1-7-4-5-15-10(6-7)17-13(18)11-8(2)9(3)20-12(11)16-14(17)19/h4-6H,1-3H3,(H,16,19)

InChIKey:

NYDQMBWQPMNQIZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S
OpenEye OEToolkits 1.7.6	Cc1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C
ACDLabs 12.01	O=C1c3c(c(sc3N=C(S)N1c2nccc(c2)C)C)C

Name:

5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHYDROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE

ZINC:

ZINC000000160148

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).