BioLiP

PDB

BioLiP

PDB CCD ID:

YNN

Number of entries in BioLiP:

Chemical formula:

C27 H30 O9

InChI:

InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)

InChIKey:

LMQBMWHHGVZWMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(=O)c1ccc(OCC(O)COc2ccc3c(OC(=CC3=O)C(=O)O)c2CCC)c(CCC)c1O
OpenEye OEToolkits 2.0.7	CCCc1c(ccc(c1O)C(=O)C)OCC(COc2ccc3c(c2CCC)OC(=CC3=O)C(=O)O)O
OpenEye OEToolkits 2.0.7	CCCc1c(ccc(c1O)C(=O)C)OC[C@H](COc2ccc3c(c2CCC)OC(=CC3=O)C(=O)O)O
CACTVS 3.385	CCCc1c(O)c(ccc1OC[CH](O)COc2ccc3C(=O)C=C(Oc3c2CCC)C(O)=O)C(C)=O
CACTVS 3.385	CCCc1c(O)c(ccc1OC[C@@H](O)COc2ccc3C(=O)C=C(Oc3c2CCC)C(O)=O)C(C)=O

Name:

7-[(2R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-1-benzopyran-2-carboxylic acid

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).