BioLiP

PDB

BioLiP

PDB CCD ID:

A1L14

Number of entries in BioLiP:

Chemical formula:

C20 H26 N4 O8 P2 S

InChI:

InChI=1S/C20H26N4O8P2S/c1-13-18(8-9-31-34(29,30)32-33(26,27)28)35-20(17(25)10-15-6-4-3-5-7-15)24(13)12-16-11-22-14(2)23-19(16)21/h3-7,11,25H,8-10,12H2,1-2H3,(H,29,30)(H2,21,22,23)(H2,26,27,28)/b20-17+

InChIKey:

PQLDEUIZUIQZPQ-LVZFUZTISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)Cc3ccccc3)C)c(N)n1
OpenEye OEToolkits 2.0.7	Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\Cc3ccccc3)/O)CCOP(=O)(O)OP(=O)(O)O)C
OpenEye OEToolkits 2.0.7	Cc1ncc(c(n1)N)CN2C(=C(SC2=C(Cc3ccccc3)O)CCOP(=O)(O)OP(=O)(O)O)C
CACTVS 3.385	Cc1ncc(CN/2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC/2=C(O)/Cc3ccccc3)C)c(N)n1

Name:

2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanyl-2-phenyl-ethylidene)-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).