BioLiP

PDB

BioLiP

PDB CCD ID:

SKD

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O8

InChI:

InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1

InChIKey:

NCMJSVDTRDLWJE-YRMXFSIDSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C
CACTVS 3.341	CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O
CACTVS 3.341	CC(=O)N[CH]1[CH](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)O
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(CC2(OC1C(O2)C(CO)O)C(=O)O)O

Name:

2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID;
2,7-ANHYDRO-NEU5AC

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).