BioLiP

PDB

BioLiP

PDB CCD ID:

46Z

Number of entries in BioLiP:

Chemical formula:

C12 H16 F O7 P

InChI:

InChI=1S/C12H16FO7P/c13-9-10(14)12(19-11(9)15)20-21(16,17)18-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-15H,6-7H2,(H,16,17)/t9-,10-,11-,12+/m0/s1

InChIKey:

SMTSAPKONQAWEG-FIQHERPVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O[C@H]1O[C@H](O[P](O)(=O)OCCc2ccccc2)[C@@H](O)[C@@H]1F
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCOP(=O)(O)OC2C(C(C(O2)O)F)O
CACTVS 3.370	O[CH]1O[CH](O[P](O)(=O)OCCc2ccccc2)[CH](O)[CH]1F
ACDLabs 12.01	O=P(O)(OC1OC(O)C(F)C1O)OCCc2ccccc2
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCO[P@](=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O2)O)F)O

Name:

(2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-yl 2-phenylethyl hydrogen (S)-phosphate;
Inhibitor CZ-46 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form

ZINC:

ZINC000098208477

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).