BioLiP

PDB

BioLiP

PDB CCD ID:

A5L

Number of entries in BioLiP:

Chemical formula:

C10 H13 F N5 O6 P

InChI:

InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,5+,7-,10-/m1/s1

InChIKey:

WMEBOUQKZKATDW-GQTRHBFLSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F
CACTVS 3.352	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F
ACDLabs 11.02	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N
OpenEye OEToolkits 1.7.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N

Name:

9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine;
2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-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).