BioLiP

PDB

BioLiP

PDB CCD ID:

KKB

Number of entries in BioLiP:

Chemical formula:

C21 H23 F3 O5 S

InChI:

InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1

InChIKey:

JWHYSEDOYMYMNM-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(c(c2)C)OCC(=O)O
OpenEye OEToolkits 2.0.7	CCOC(COc1ccc(cc1)C(F)(F)F)CSc2ccc(c(c2)C)OCC(=O)O
CACTVS 3.385	CCO[CH](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2
CACTVS 3.385	CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2

Name:

Seladelpar

ChEMBL:

CHEMBL230158

DrugBank:

DB12390

ZINC:

ZINC000028704627

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).