BioLiP

PDB

BioLiP

PDB CCD ID:

9TM

Number of entries in BioLiP:

Chemical formula:

C11 H17 F N O7

InChI:

InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-8,10,14,16-17H,1-2H3,(H-,13,15,18,19)/p+1/t3-,5-,6-,7-,8+,10-/m1/s1

InChIKey:

DTEWGJXDNGDFKL-IHBVAVKPSA-O

SMILES:

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

Name:

(2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-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).