BioLiP

PDB

BioLiP

PDB CCD ID:

QSK

Number of entries in BioLiP:

Chemical formula:

C10 H13 F3 N3 O7 P

InChI:

InChI=1S/C10H13F3N3O7P/c11-10(12,13)23-7-6(17)4(3-21-24(19)20)22-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,24H,3H2,(H,19,20)(H2,14,15,18)/t4-,6-,7-,8-/m1/s1

InChIKey:

IPIXNCWZLCXCPY-XVFCMESISA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)=O)[CH](O)[CH]2OC(F)(F)F
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)O)O)OC(F)(F)F
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)O)O)OC(F)(F)F
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[PH](O)=O)[C@@H](O)[C@H]2OC(F)(F)F

Name:

[(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid

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).