BioLiP

PDB

BioLiP

PDB CCD ID:

SW6

Number of entries in BioLiP:

Chemical formula:

C16 H22 N3 O5 P S

InChI:

InChI=1S/C16H22N3O5PS/c1-4-13(20)15-12(7-11-8-18-10(3)19-16(11)17)9(2)14(26-15)5-6-24-25(21,22)23/h8H,4-7H2,1-3H3,(H2,17,18,19)(H2,21,22,23)

InChIKey:

UPALPHQNKOKTHW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)c1c(c(c(s1)CCOP(=O)(O)O)C)Cc2cnc(nc2N)C
CACTVS 3.385	CCC(=O)c1sc(CCO[P](O)(O)=O)c(C)c1Cc2cnc(C)nc2N

Name:

2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen 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).