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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 0C2
Number of entries in BioLiP: 2
Chemical formula: C25 H21 F2 N3 O5 S
InChI: InChI=1S/C25H21F2N3O5S/c1-13-12-35-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)31)22(25(32)29-36(2,33)34)30(19)11-14-10-15(26)5-7-18(14)27/h3-10,13H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13-/m1/s1
InChIKey: LVGCEDOTDJKOGS-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH]1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N[S](C)(=O)=O)c(C5=CC=CNC5=O)c23
CACTVS 3.370C[C@@H]1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N[S](C)(=O)=O)c(C5=CC=CNC5=O)c23
OpenEye OEToolkits 1.7.6CC1COc2c1ccc3c2c(c(n3Cc4cc(ccc4F)F)C(=O)NS(=O)(=O)C)C5=CC=CNC5=O
ACDLabs 12.01O=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCC(c3cc4)C)Cc5cc(F)ccc5F)C
OpenEye OEToolkits 1.7.6C[C@@H]1COc2c1ccc3c2c(c(n3Cc4cc(ccc4F)F)C(=O)NS(=O)(=O)C)C5=CC=CNC5=O
Name:(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
ZINC: ZINC000098207786

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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