BioLiP

PDB

BioLiP

PDB CCD ID:

0AI

Number of entries in BioLiP:

Chemical formula:

C9 H15 N O7

InChI:

InChI=1S/C9H15NO7/c1-3(11)10-4-5(12)6(13)7(8(14)15)17-9(4)16-2/h4-7,9,12-13H,1-2H3,(H,10,11)(H,14,15)/t4-,5-,6-,7+,9+/m1/s1

InChIKey:

HPXHVBAASZCSSR-LVAAGULDSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C1OC(OC)C(NC(=O)C)C(O)C1O
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(C(C(OC1OC)C(=O)O)O)O
CACTVS 3.341	CO[CH]1O[CH]([CH](O)[CH](O)[CH]1NC(C)=O)C(O)=O
CACTVS 3.341	CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)C(=O)O)O)O

Name:

methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid

ZINC:

ZINC000058638352

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).