BioLiP

PDB

BioLiP

PDB CCD ID:

9SM

Number of entries in BioLiP:

Chemical formula:

C11 H17 F2 N O7

InChI:

InChI=1S/C11H17F2NO7/c1-4(16)14-7-6(2-5(17)3-15)21-11(13,10(19)20)9(12)8(7)18/h5-9,15,17-18H,2-3H2,1H3,(H,14,16)(H,19,20)/t5-,6-,7-,8+,9+,11+/m0/s1

InChIKey:

NDXUMNONGSWWQV-QYKRXNJRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1C[C@H](O)CO)C(O)=O
ACDLabs 12.01	OC(C1(OC(CC(CO)O)C(C(C1F)O)NC(=O)C)F)=O
OpenEye OEToolkits 2.0.6	CC(=O)N[C@H]1[C@@H](O[C@]([C@@H]([C@@H]1O)F)(C(=O)O)F)C[C@@H](CO)O
CACTVS 3.385	CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1C[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.6	CC(=O)NC1C(OC(C(C1O)F)(C(=O)O)F)CC(CO)O

Name:

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

ChEMBL:

CHEMBL4127125

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).