BioLiP

PDB

BioLiP

PDB CCD ID:

GBH

Number of entries in BioLiP:

Chemical formula:

C14 H28 N2 O9 S

InChI:

InChI=1S/C14H28N2O9S/c17-9-10-11(18)12(19)13(20)14(25-10)24-7-5-15-1-3-16(4-2-15)6-8-26(21,22)23/h10-14,17-20H,1-9H2,(H,21,22,23)/t10-,11-,12+,13-,14-/m1/s1

InChIKey:

RRNQQJMHWBFGHX-RKQHYHRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C1CN(CCN1CCOC2C(C(C(C(O2)CO)O)O)O)CCS(=O)(=O)O
CACTVS 3.370	OC[CH]1O[CH](OCCN2CCN(CC2)CC[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.2	C1CN(CCN1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCS(=O)(=O)O
ACDLabs 12.01	O=S(=O)(O)CCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2
CACTVS 3.370	OC[C@H]1O[C@@H](OCCN2CCN(CC2)CC[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

Name:

2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
2-{4-[2-(beta-D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
2-{4-[2-(D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
2-{4-[2-(glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid

ZINC:

ZINC000098208931

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).