BioLiP

PDB

BioLiP

PDB CCD ID:

GMT

Number of entries in BioLiP:

Chemical formula:

C12 H19 N O10

InChI:

InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1

InChIKey:

COBMRTSHZAUOCY-BVKYVCSXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)O)C(=O)O)CO)O)O
CACTVS 3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CC(O)=O)C(O)=O
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01	O=C(O)CC(C(O)=O)OC1C(C(C(C(O1)CO)O)O)NC(C)=O
OpenEye OEToolkits 1.9.2	CC(=O)NC1C(C(C(OC1OC(CC(=O)O)C(=O)O)CO)O)O

Name:

(2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid;
(2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid;
(2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucosyl]oxy}butanedioic acid;
(2S)-2-{[2-acetamido-2-deoxy-D-glucosyl]oxy}butanedioic acid;
(2S)-2-{[2-acetamido-2-deoxy-glucosyl]oxy}butanedioic acid

ZINC:

ZINC000087529012

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).