BioLiP

PDB

BioLiP

PDB CCD ID:

A1D68

Number of entries in BioLiP:

Chemical formula:

C14 H12 Cl N3 O S

InChI:

InChI=1S/C14H12ClN3OS/c1-18(9-3-5-10(19-2)6-4-9)12-11-7-8-20-13(11)17-14(15)16-12/h3-8H,1-2H3

InChIKey:

MKRYUWBRVWYRBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)N(C)c2nc(Cl)nc3sccc23
OpenEye OEToolkits 2.0.7	CN(c1ccc(cc1)OC)c2c3ccsc3nc(n2)Cl

Name:

2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine

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).