BioLiP

PDB

BioLiP

PDB CCD ID:

NF2

Number of entries in BioLiP:

Chemical formula:

C12 H15 F2 O7 P

InChI:

InChI=1S/C12H15F2O7P/c1-5-2-6(8(14)3-7(5)13)12-11(16)10(15)9(21-12)4-20-22(17,18)19/h2-3,9-12,15-16H,4H2,1H3,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1

InChIKey:

DMROPYMHNVLDPZ-KKOKHZNYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c(F)cc1F
CACTVS 3.341	Cc1cc([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c(F)cc1F
ACDLabs 10.04	O=P(OCC2OC(c1cc(c(F)cc1F)C)C(O)C2O)(O)O
OpenEye OEToolkits 1.5.0	Cc1cc(c(cc1F)F)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0	Cc1cc(c(cc1F)F)C2C(C(C(O2)COP(=O)(O)O)O)O

Name:

(1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O-PHOSPHONO-D-RIBITOL

ZINC:

ZINC000058638767

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).