BioLiP

PDB

BioLiP

PDB CCD ID:

5SY

Number of entries in BioLiP:

Chemical formula:

C19 H22 O9

InChI:

InChI=1S/C19H22O9/c1-10(21)26-17-16(15(22)14(8-20)28-19(17)24-2)25-9-12-7-11-5-3-4-6-13(11)27-18(12)23/h3-7,14-17,19-20,22H,8-9H2,1-2H3/t14-,15+,16+,17-,19+/m1/s1

InChIKey:

CHNUXPKWFBMLRQ-RDHIYWLCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCC2=Cc3ccccc3OC2=O)[C@H]1OC(C)=O
OpenEye OEToolkits 2.0.4	CC(=O)OC1C(C(C(OC1OC)CO)O)OCC2=Cc3ccccc3OC2=O
OpenEye OEToolkits 2.0.4	CC(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC)CO)O)OCC2=Cc3ccccc3OC2=O
CACTVS 3.385	CO[CH]1O[CH](CO)[CH](O)[CH](OCC2=Cc3ccccc3OC2=O)[CH]1OC(C)=O

Name:

[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate

ZINC:

ZINC000584905168

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).