BioLiP

PDB

BioLiP

PDB CCD ID:

DF4

Number of entries in BioLiP:

Chemical formula:

C11 H16 F N O8

InChI:

InChI=1S/C11H16FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-8,10,14,16-18H,2H2,1H3,(H-,13,15,19,20)/t4-,5-,6-,7-,8+,10-/m1/s1

InChIKey:

OXSMZBYWMIZHJQ-LNSOWFDVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(=O)NC1C(C(C(=[O+]C1C(C(CO)O)O)C(=O)[O-])F)O
OpenEye OEToolkits 1.9.2	CC(=O)N[C@@H]1[C@H]([C@H](C(=[O+][C@H]1[C@@H]([C@@H](CO)O)O)C(=O)[O-])F)O
CACTVS 3.385	CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+][CH]1[CH](O)[CH](O)CO)C([O-])=O
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H](O)[C@H](O)CO)C([O-])=O
ACDLabs 12.01	[O-]C(=O)C1=[O+]C(C(NC(=O)C)C(O)C1F)C(O)C(O)CO

Name:

(3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate

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).