BioLiP

PDB

BioLiP

PDB CCD ID:

9S4

Number of entries in BioLiP:

Chemical formula:

C11 H17 F N O7

InChI:

InChI=1S/C11H16FNO7/c1-4(15)13-8-6(2-5(16)3-14)20-10(11(18)19)7(12)9(8)17/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7+,8-,9-/m0/s1

InChIKey:

DFROFKMCNZKOFD-PQFOHKHZSA-O

SMILES:

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

Name:

(2~{S},3~{R},4~{R},5~{R})-3-acetamido-2-[(2~{S})-2,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic 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).