BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKX

Number of entries in BioLiP:

Chemical formula:

C25 H19 F2 N O7

InChI:

InChI=1S/C25H19F2NO7/c1-31-24(30)17-10-16(11-28-17)33-23-18(29)6-4-15-9-20(34-22(15)23)14-5-7-19(35-25(26)27)21(8-14)32-12-13-2-3-13/h2,4-11,25,28-29H,3,12H2,1H3

InChIKey:

SVBYCXTUMBVJRN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)c1cc(c[nH]1)Oc2c(ccc3c2oc(c3)c4ccc(c(c4)OCC5=CC5)OC(F)F)O
CACTVS 3.385	COC(=O)c1[nH]cc(Oc2c(O)ccc3cc(oc23)c4ccc(OC(F)F)c(OCC5=CC5)c4)c1

Name:

methyl 4-[[2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropen-1-ylmethoxy)phenyl]-6-oxidanyl-1-benzofuran-7-yl]oxy]-1~{H}-pyrrole-2-carboxylate

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).