BioLiP

PDB

BioLiP

PDB CCD ID:

6O3

Number of entries in BioLiP:

Chemical formula:

C14 H13 N2 O3 P S

InChI:

InChI=1S/C14H13N2O3PS/c1-9-2-4-10(5-3-9)13-12(7-20(17,18)19)11-6-15-8-16-14(11)21-13/h2-6,8H,7H2,1H3,(H2,17,18,19)

InChIKey:

YOCFRXSVLBRCJU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O
OpenEye OEToolkits 2.0.4	Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O
ACDLabs 12.01	O=P(Cc2c1c(ncnc1)sc2c3ccc(C)cc3)(O)O

Name:

{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid

ChEMBL:

CHEMBL4093973

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).