BioLiP

PDB

BioLiP

PDB CCD ID:

R8B

Number of entries in BioLiP:

Chemical formula:

C18 H21 N O8

InChI:

InChI=1S/C18H21NO8/c1-25-18-15(22)16(14(21)13(7-20)27-18)26-8-11-5-4-9-2-3-10(17(23)24)6-12(9)19-11/h2-6,13-16,18,20-22H,7-8H2,1H3,(H,23,24)/t13-,14+,15-,16+,18-/m1/s1

InChIKey:

OBYVIVUJQDGTKI-RIUYPTKQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2ccc3ccc(cc3n2)C(=O)O)O
CACTVS 3.385	CO[CH]1O[CH](CO)[CH](O)[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
OpenEye OEToolkits 2.0.7	COC1C(C(C(C(O1)CO)O)OCc2ccc3ccc(cc3n2)C(=O)O)O
CACTVS 3.385	CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O

Name:

methyl 3-O-((7-carboxy) quinolin-2-yl)-methyl)-beta-D-galactopyranoside;
2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]quinoline-7-carboxylic acid

ChEMBL:

CHEMBL4853061

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).