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BioLiP

PDB CCD ID: 0C1
Number of entries in BioLiP: 2
Chemical formula: C24 H19 F2 N3 O5 S
InChI: InChI=1S/C24H19F2N3O5S/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-7,9,11H,8,10,12H2,1H3,(H,27,30)(H,28,31)
InChIKey: GPKCKCQUVBOYCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)ccc4c2OCC4)C5=CC=CNC5=O
CACTVS 3.370C[S](=O)(=O)NC(=O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=CC=CNC5=O
ACDLabs 12.01O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCCc3cc4)Cc5cc(F)ccc5F)C
Name:6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
ZINC: ZINC000043196431
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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