BioLiP

PDB

BioLiP

PDB CCD ID:

8HW

Number of entries in BioLiP:

Chemical formula:

C27 H25 F2 N O6

InChI:

InChI=1S/C27H25F2NO6/c1-16-18(3-2-4-21(16)17-5-6-24-26(10-17)35-8-7-34-24)15-36-25-12-22(28)19(9-23(25)29)13-30-14-20(31)11-27(32)33/h2-6,9-10,12,30H,7-8,11,13-15H2,1H3,(H,32,33)

InChIKey:

PRHIMIDCCNVQEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4F)CNCC(=O)CC(=O)O)F
CACTVS 3.385	Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3

Name:

4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic 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).