BioLiP

PDB

BioLiP

PDB CCD ID:

MQT

Number of entries in BioLiP:

Chemical formula:

C17 H22 O8

InChI:

InChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1

InChIKey:

IYJMKTZAMJWCQH-JLHDYFKBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(C)=O
ACDLabs 12.01	O=C(OC1C(O)C(OC(OC)C1OC(=O)C)CO)c2ccc(cc2)C
CACTVS 3.370	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)C)OC)CO)O
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)C)OC)CO)O

Name:

methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside;
methyl 6-deoxy-1-seleno-beta-L-galactopyranoside;
methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-taloside;
methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-D-taloside;
methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-taloside

ChEMBL:

CHEMBL471376

ZINC:

ZINC000040395187

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).