BioLiP

PDB

BioLiP

PDB CCD ID:

7XQ

Number of entries in BioLiP:

Chemical formula:

C12 H16 F N5 O3

InChI:

InChI=1S/C12H16FN5O3/c13-6-5(1-2-19)9(20)10(21)8(6)18-4-17-7-11(14)15-3-16-12(7)18/h3-6,8-10,19-21H,1-2H2,(H2,14,15,16)/t5-,6+,8+,9+,10-/m0/s1

InChIKey:

BHBYBYPYUGVDDF-LUTUWXHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)C3C(C(C(C3F)CCO)O)O)N
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]([C@H]3F)CCO)O)O)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@H]3[C@H](O)[C@H](O)[C@@H](CCO)[C@H]3F
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3[CH](O)[CH](O)[CH](CCO)[CH]3F

Name:

(1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol

ChEMBL:

CHEMBL4638533

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).