BioLiP

PDB

BioLiP

PDB CCD ID:

TNY

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O8

InChI:

InChI=1S/C12H22N2O8/c1-4(7(13)11(19)20)21-12-8(14-5(2)16)10(18)9(17)6(3-15)22-12/h4,6-10,12,15,17-18H,3,13H2,1-2H3,(H,14,16)(H,19,20)/t4-,6-,7+,8-,9+,10-,12+/m1/s1

InChIKey:

KUIFHYPNNRVEKZ-VIJRYAKMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)O)NC(=O)C
CACTVS 3.352	C[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O)[CH](N)C(O)=O
CACTVS 3.352	C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O
OpenEye OEToolkits 1.7.0	C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C
ACDLabs 11.02	O=C(O)C(N)C(OC1OC(C(O)C(O)C1NC(=O)C)CO)C

Name:

(2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)

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).