BioLiP

PDB

BioLiP

PDB CCD ID:

A1D8P

Number of entries in BioLiP:

Chemical formula:

C21 H18 F2 O5

InChI:

InChI=1S/C21H18F2O5/c22-21(23)28-17-8-5-12(10-19(17)26-14-3-1-2-4-14)9-16-15-7-6-13(24)11-18(15)27-20(16)25/h5-11,14,21,24H,1-4H2/b16-9-

InChIKey:

MKDZECMATKTJOB-SXGWCWSVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc2c(OC(=O)C2=Cc3ccc(OC(F)F)c(OC4CCCC4)c3)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1/C=C\2/c3ccc(cc3OC2=O)O)OC4CCCC4)OC(F)F
CACTVS 3.385	Oc1ccc\2c(OC(=O)C\2=C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=C2c3ccc(cc3OC2=O)O)OC4CCCC4)OC(F)F

Name:

(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1-benzofuran-2-one

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).