BioLiP

PDB

BioLiP

PDB CCD ID:

A1A23

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O2 S2

InChI:

InChI=1S/C15H14N4O2S2/c1-7-8(2)23-14-11(7)12(16)18-10(19-14)6-22-13-9(15(20)21)4-3-5-17-13/h3-5H,6H2,1-2H3,(H,20,21)(H2,16,18,19)

InChIKey:

KJEORLGJPGWLTQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)c1cccnc1SCc1nc(N)c2c(n1)sc(C)c2C
OpenEye OEToolkits 2.0.7	Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C
CACTVS 3.385	Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C

Name:

2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid

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).