BioLiP

PDB

BioLiP

PDB CCD ID:

GI2

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O6

InChI:

InChI=1S/C11H16N2O6/c1-19-7(15)2-5-3-13-6(4-14)8(16)9(17)10(18)11(13)12-5/h3,6,8-10,14,16-18H,2,4H2,1H3/p+1/t6-,8-,9+,10-/m1/s1

InChIKey:

YBOGGQIIIVIQDH-SFKDOBOXSA-O

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)Cc1[nH]c2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[n+]2c1
OpenEye OEToolkits 1.5.0	COC(=O)Cc1c[n+]2c([nH]1)C(C(C(C2CO)O)O)O
OpenEye OEToolkits 1.5.0	COC(=O)Cc1c[n+]2c([nH]1)[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.341	COC(=O)Cc1[nH]c2[CH](O)[CH](O)[CH](O)[CH](CO)[n+]2c1
ACDLabs 10.04	O=C(OC)Cc1c[n+]2c(n1)C(O)C(O)C(O)C2CO

Name:

METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE

ZINC:

ZINC000103543074

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).