BioLiP

PDB

BioLiP

PDB CCD ID:

4JA

Number of entries in BioLiP:

Chemical formula:

C9 H19 O10 P

InChI:

InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1

InChIKey:

MDUJBTMCZXACIH-LTUMISQWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6	CC1C(C(C(C(O1)OCC(COP(=O)(O)O)O)O)O)O
OpenEye OEToolkits 1.7.6	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](COP(=O)(O)O)O)O)O)O
CACTVS 3.385	C[CH]1O[CH](OC[CH](O)CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	P(OCC(COC1OC(C(O)C(O)C1O)C)O)(=O)(O)O

Name:

(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate;
(2S)-3-[(6-deoxy-beta-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate;
(2S)-3-[(6-deoxy-D-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate;
(2S)-3-[(6-deoxy-glucosyl)oxy]-2-hydroxypropyl dihydrogen phosphate

ZINC:

ZINC000584904948

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).