BioLiP

PDB

BioLiP

PDB CCD ID:

FSR

Number of entries in BioLiP:

Chemical formula:

C11 H17 F2 N O8

InChI:

InChI=1S/C11H17F2NO8/c1-3(16)14-5-7(19)9(12)11(13,10(20)21)22-8(5)6(18)4(17)2-15/h4-9,15,17-19H,2H2,1H3,(H,14,16)(H,20,21)/t4-,5+,6-,7+,8+,9-,11+/m0/s1

InChIKey:

HMALKZAXODOYOP-JVUHFKPCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(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@@](F)(O[C@H]1[C@@H](O)[C@@H](O)CO)C(O)=O
OpenEye OEToolkits 1.7.6	CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)F)F)O
ACDLabs 12.01	FC1(OC(C(NC(=O)C)C(O)C1F)C(O)C(O)CO)C(=O)O
OpenEye OEToolkits 1.7.6	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)F)O

Name:

(2S,3S,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid;
2,3-difluorosialic 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).