BioLiP

PDB

BioLiP

PDB CCD ID:

A6A

Number of entries in BioLiP:

Chemical formula:

C11 H16 N5 O7 P

InChI:

InChI=1S/C11H16N5O7P/c12-10-7-11(14-3-13-10)16(4-15-7)5-1-22-6(9(18)8(5)17)2-23-24(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,6-,8+,9-/m1/s1

InChIKey:

WJZBVGLXFAAYLT-MTSNSDSCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@@H]3CO[C@@H]([C@H]([C@H]3O)O)COP(=O)(O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3CO[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01	O=P(O)(O)OCC3OCC(n1cnc2c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3COC(C(C3O)O)COP(=O)(O)O)N
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O

Name:

2-(6-amino-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
((2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate

ZINC:

ZINC000098208630

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).