BioLiP

PDB

BioLiP

PDB CCD ID:

MCV

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2 S

InChI:

InChI=1S/C16H18N4O2S/c1-21-11-5-6-12(22-2)9(7-11)3-4-10-8-23-15-13(10)14(17)19-16(18)20-15/h5-8H,3-4H2,1-2H3,(H4,17,18,19,20)

InChIKey:

XJFDLPAAAIBWID-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC
CACTVS 3.370	COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
ACDLabs 12.01	n1c(c2c(nc1N)scc2CCc3cc(OC)ccc3OC)N

Name:

5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL107023

ZINC:

ZINC000005889010

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).