BioLiP

PDB

BioLiP

PDB CCD ID:

GI3

Number of entries in BioLiP:

Chemical formula:

C9 H13 N2 O6

InChI:

InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(15)8-10-3(9(16)17)1-11(4)8/h1,4-7,12-15H,2H2,(H,16,17)/p+1/t4-,5-,6+,7-/m1/s1

InChIKey:

RYZHANTZYYFSGC-MVIOUDGNSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c1c[n+]2c(n1)C(O)C(O)C(O)C2CO
OpenEye OEToolkits 1.5.0	c1c([nH]c2[n+]1C(C(C(C2O)O)O)CO)C(=O)O
OpenEye OEToolkits 1.5.0	c1c([nH]c2[n+]1[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(=O)O
CACTVS 3.341	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(c[n+]12)C(O)=O
CACTVS 3.341	OC[CH]1[CH](O)[CH](O)[CH](O)c2[nH]c(c[n+]12)C(O)=O

Name:

CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE

ZINC:

ZINC000103543080

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).