BioLiP

PDB

BioLiP

PDB CCD ID:

DFT

Number of entries in BioLiP:

Chemical formula:

C12 H15 F2 O6 P

InChI:

InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1

InChIKey:

NMMWBGNJJMNAIJ-QJPTWQEYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(OCC2OC(c1cc(c(F)cc1F)C)CC2O)(O)O
OpenEye OEToolkits 1.5.0	Cc1cc(c(cc1F)F)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	Cc1cc(c(cc1F)F)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.341	Cc1cc([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c(F)cc1F
CACTVS 3.341	Cc1cc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c(F)cc1F

Name:

1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE

DrugBank:

DB07652

ZINC:

ZINC000053683130

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).