BioLiP

PDB

BioLiP

PDB CCD ID:

9T7

Number of entries in BioLiP:

Chemical formula:

C11 H17 F2 N O7

InChI:

InChI=1S/C11H17F2NO7/c1-3(15)6(17)8-5(14-4(2)16)7(18)9(12)11(13,21-8)10(19)20/h3,5-9,15,17-18H,1-2H3,(H,14,16)(H,19,20)/t3-,5-,6-,7-,8-,9-,11-/m1/s1

InChIKey:

PRVRMQAFLBOHCL-GEFXCWNQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.6	C[C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@@](O1)(C(=O)O)F)F)O)NC(=O)C)O)O
CACTVS 3.385	C[CH](O)[CH](O)[CH]1O[C](F)([CH](F)[CH](O)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01	OC(C1(OC(C(C(C)O)O)C(C(C1F)O)NC(=O)C)F)=O
OpenEye OEToolkits 2.0.6	CC(C(C1C(C(C(C(O1)(C(=O)O)F)F)O)NC(=O)C)O)O

Name:

(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid;
(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxa ne-2-carboxylic acid

ChEMBL:

CHEMBL4125895

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).