BioLiP

PDB

BioLiP

PDB CCD ID:

9SG

Number of entries in BioLiP:

Chemical formula:

C11 H17 F2 N O7

InChI:

InChI=1S/C11H17F2NO7/c1-4(16)14-5-2-7(12)11(13,10(19)20)21-9(5)8(18)6(17)3-15/h5-9,15,17-18H,2-3H2,1H3,(H,14,16)(H,19,20)/t5-,6-,7-,8-,9-,11-/m1/s1

InChIKey:

AHSNGFVNAWRJGS-WNBQUBFESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(C)NC1C(C(C(CO)O)O)OC(C(C1)F)(F)C(=O)O
CACTVS 3.385	CC(=O)N[C@@H]1C[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.6	CC(=O)NC1CC(C(OC1C(C(CO)O)O)(C(=O)O)F)F
OpenEye OEToolkits 2.0.6	CC(=O)N[C@@H]1C[C@H]([C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)F)F
CACTVS 3.385	CC(=O)N[CH]1C[CH](F)[C](F)(O[CH]1[CH](O)[CH](O)CO)C(O)=O

Name:

(2R,3R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid;
(2~{R},3~{R},5~{R},6~{R})-5-acetamido-2,3-bis(fluoranyl)-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

ChEMBL:

CHEMBL4126987

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).