BioLiP

PDB

BioLiP

PDB CCD ID:

YNJ

Number of entries in BioLiP:

Chemical formula:

C25 H34 Cl2 O4

InChI:

InChI=1S/C25H34Cl2O4/c1-2-3-13-25(18-10-7-8-11-18)16-17-15-19(22(26)23(27)21(17)24(25)30)31-14-9-5-4-6-12-20(28)29/h15,18H,2-14,16H2,1H3,(H,28,29)/t25-/m0/s1

InChIKey:

FIDRMVPJOHBYQH-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCCC(=O)O)C3CCCC3
OpenEye OEToolkits 2.0.7	CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCCC(=O)O)C3CCCC3
CACTVS 3.385	CCCC[C]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
CACTVS 3.385	CCCC[C@]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
ACDLabs 12.01	O=C(O)CCCCCCOc1cc2CC(CCCC)(C(=O)c2c(Cl)c1Cl)C1CCCC1

Name:

7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic 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).