BioLiP

PDB

BioLiP

PDB CCD ID:

8EL

Number of entries in BioLiP:

Chemical formula:

C12 H20 N4 O7 P2 S

InChI:

InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5H,3-4,6-7H2,1-2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)

InChIKey:

FCUXBJDJFWOWMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6	Cc1ncc(c(n1)N)CN2CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O

Name:

2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

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).