BioLiP

PDB

BioLiP

PDB CCD ID:

TSK

Number of entries in BioLiP:

Chemical formula:

C22 H14 F I N2 O4

InChI:

InChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28)

InChIKey:

JBKILIGSDAQHSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Ic1cc2c(cc1F)c(cn2C)C=5C(=O)NC(=O)C=5c3c4cccc(OC)c4oc3
CACTVS 3.370	COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45
OpenEye OEToolkits 1.7.2	Cn1cc(c2c1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4cccc5OC

Name:

3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione

ChEMBL:

CHEMBL523435

ZINC:

ZINC000042890611

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).