BioLiP

PDB

BioLiP

PDB CCD ID:

ON3

Number of entries in BioLiP:

Chemical formula:

C31 H34 O7

InChI:

InChI=1S/C31H34O7/c1-19-26(35-2)16-22(17-27(19)36-3)29(32)28(38-25-14-20-6-4-5-7-21(20)15-25)18-37-24-10-8-23(9-11-24)31(12-13-31)30(33)34/h4-11,16-17,25,28-29,32H,12-15,18H2,1-3H3,(H,33,34)/t28-,29+/m0/s1

InChIKey:

FVESDCZDESZGHA-URLMMPGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(cc(cc1OC)C(C(COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC
CACTVS 3.385	COc1cc(cc(OC)c1C)[C@@H](O)[C@H](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
OpenEye OEToolkits 1.9.2	Cc1c(cc(cc1OC)[C@H]([C@H](COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC
CACTVS 3.385	COc1cc(cc(OC)c1C)[CH](O)[CH](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
ACDLabs 12.01	c1(cc(c(c(c1)OC)C)OC)C(C(COc2ccc(cc2)C3(C(O)=O)CC3)OC4Cc5c(C4)cccc5)O

Name:

1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropan ecarboxylic acid;
ONO-3080573

ZINC:

ZINC000230520713

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).