BioLiP

PDB

BioLiP

PDB CCD ID:

9T1

Number of entries in BioLiP:

Chemical formula:

C11 H16 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/h3,5-7,9-10,14,16H,1-2H3,(H,13,15)(H,18,19)/t3-,5-,6-,7-,9+,10-/m1/s1

InChIKey:

CNGWPEUTMWFBNW-QITVGDPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C(C1C(C(=O)C(C(O1)C(=O)O)F)NC(=O)C)O)O
ACDLabs 12.01	O=C(C)NC1C(=O)C(F)C(OC1C(C(C)O)O)C(=O)O
CACTVS 3.385	C[CH](O)[CH](O)[CH]1O[CH]([CH](F)C(=O)[CH]1NC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.6	C[C@H]([C@H]([C@H]1[C@@H](C(=O)[C@H]([C@H](O1)C(=O)O)F)NC(=O)C)O)O
CACTVS 3.385	C[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)C(=O)[C@H]1NC(C)=O)C(O)=O

Name:

5-acetamido-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid;
5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic 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).