BioLiP

PDB

BioLiP

PDB CCD ID:

JGU

Number of entries in BioLiP:

Chemical formula:

C33 H31 F2 N O6

InChI:

InChI=1S/C33H31F2NO6/c1-18-12-20(13-19(2)30(18)40-11-10-37)29-16-24-31(42-29)25(17-36(5)32(24)38)23-14-21(33(3,4)39)6-8-27(23)41-28-9-7-22(34)15-26(28)35/h6-9,12-17,37,39H,10-11H2,1-5H3

InChIKey:

MCDGNYQOWDNEJL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(c2oc(cc2C1=O)c3cc(C)c(OCCO)c(C)c3)c4cc(ccc4Oc5ccc(F)cc5F)C(C)(C)O
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OCCO)C)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5ccc(cc5F)F)C(C)(C)O

Name:

7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one

ChEMBL:

CHEMBL5177436

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).