BioLiP

PDB

BioLiP

PDB CCD ID:

9VP

Number of entries in BioLiP:

Chemical formula:

C11 H18 F N O7

InChI:

InChI=1S/C11H18FNO7/c1-4(15)13-6-2-5(12)9(11(18)19)20-10(6)8(17)7(16)3-14/h5-10,14,16-17H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8-,9+,10-/m1/s1

InChIKey:

AUOXJUOLLXNWIV-MMDZMLKVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[CH]1C[CH](F)[CH](O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.6	CC(=O)NC1CC(C(OC1C(C(CO)O)O)C(=O)O)F
OpenEye OEToolkits 2.0.6	CC(=O)N[C@@H]1C[C@H]([C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)F
ACDLabs 12.01	OC(=O)C1C(F)CC(C(O1)C(O)C(CO)O)NC(=O)C
CACTVS 3.385	CC(=O)N[C@@H]1C[C@@H](F)[C@H](O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O

Name:

5-acetamido-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid;
5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic 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).