BioLiP

PDB

BioLiP

PDB CCD ID:

0TL

Number of entries in BioLiP:

Chemical formula:

C11 H16 N5 O8 P

InChI:

InChI=1S/C11H16N5O8P/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-17)8(19)7(18)5(24-11)1-23-25(20,21)22/h3-5,7-8,17-19H,1-2H2,(H2,12,13,14)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1

InChIKey:

PUGLBCLMBSWMMC-IOSLPCCCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)C3(C(C(C(O3)COP(=O)(O)O)O)O)CO)N
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CO)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[C]3(CO)O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@]3(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O

Name:

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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).