BioLiP

PDB

BioLiP

PDB CCD ID:

IN1

Number of entries in BioLiP:

Chemical formula:

C13 H24 O10

InChI:

InChI=1S/C13H24O10/c1-2-8(15)22-6-13(19,20)3-4-21-12-11(18)10(17)9(16)7(5-14)23-12/h7,9-12,14,16-20H,2-6H2,1H3/t7-,9-,10+,11-,12-/m1/s1

InChIKey:

LNJDDDXXDSOXEJ-DVYMNCLGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(=O)OCC(CCOC1C(C(C(C(O1)CO)O)O)O)(O)O
OpenEye OEToolkits 1.5.0	CCC(=O)OCC(CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(O)O
CACTVS 3.341	CCC(=O)OCC(O)(O)CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O=C(OCC(O)(O)CCOC1OC(C(O)C(O)C1O)CO)CC
CACTVS 3.341	CCC(=O)OCC(O)(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Name:

4-(beta-D-glucopyranosyloxy)-2,2-dihydroxybutyl propanoate;
PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-METHYLPROPYL ESTER;
4-(beta-D-glucosyloxy)-2,2-dihydroxybutyl propanoate;
4-(D-glucosyloxy)-2,2-dihydroxybutyl propanoate;
4-(glucosyloxy)-2,2-dihydroxybutyl propanoate

ZINC:

ZINC000005964775

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).