BioLiP

PDB

BioLiP

PDB CCD ID:

U5R

Number of entries in BioLiP:

Chemical formula:

C10 H14 F N2 O8 P

InChI:

InChI=1S/C10H14FN2O8P/c1-4(21-22(17,18)19)8-7(15)6(11)9(20-8)13-3-2-5(14)12-10(13)16/h2-4,6-9,15H,1H3,(H,12,14,16)(H2,17,18,19)/t4-,6-,7+,8-,9-/m1/s1

InChIKey:

AVNIYVQWHJOOLV-DDIGBBAMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O
OpenEye OEToolkits 1.9.2	CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O
CACTVS 3.385	C[C@@H](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O)N2C=CC(=O)NC2=O
CACTVS 3.385	C[CH](O[P](O)(O)=O)[CH]1O[CH]([CH](F)[CH]1O)N2C=CC(=O)NC2=O
ACDLabs 12.01	O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O)(O)=O

Name:

1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione

ZINC:

ZINC000584905700

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).