BioLiP

PDB

BioLiP

PDB CCD ID:

L9Y

Number of entries in BioLiP:

Chemical formula:

C22 H28 Cl2 O4

InChI:

InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)/t22-/m0/s1

InChIKey:

KHKGTPJPBOQECW-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3
ACDLabs 12.01	CCCCC1(C(c2c(C1)cc(c(c2Cl)Cl)OCCCC(=O)O)=O)C3CCCC3
CACTVS 3.385	CCCC[C@]1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
OpenEye OEToolkits 2.0.7	CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3
CACTVS 3.385	CCCC[C]1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3

Name:

4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid

ChEMBL:

CHEMBL3350262

ZINC:

ZINC000007992836

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).