BioLiP

PDB

BioLiP

PDB CCD ID:

9CD

Number of entries in BioLiP:

Chemical formula:

C10 H17 N O6

InChI:

InChI=1S/C10H17NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h2-3,5,7-10,12,14-16H,4H2,1H3,(H,11,13)/b3-2+/t5-,7-,8-,9-,10-/m1/s1

InChIKey:

GANGCWNSYXFAHD-SUZWSAGVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
ACDLabs 12.01	OC1C(C(OC(C1O)CO)O)NC([C@H]=CC)=O
OpenEye OEToolkits 2.0.6	CC=CC(=O)NC1C(C(C(OC1O)CO)O)O
CACTVS 3.385	C\C=C\C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
CACTVS 3.385	CC=CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O

Name:

2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose;
2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose;
2-{[(2E)-but-2-enoyl]amino}-2-deoxy-D-glucose;
2-{[(2E)-but-2-enoyl]amino}-2-deoxy-glucose

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).