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BioLiP

PDB CCD ID: TSK
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 12.01Ic1cc2c(cc1F)c(cn2C)C=5C(=O)NC(=O)C=5c3c4cccc(OC)c4oc3
CACTVS 3.370COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45
OpenEye OEToolkits 1.7.2Cn1cc(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, Peter L 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).

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