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BioLiP

PDB CCD ID: 8NG
Number of entries in BioLiP: 3
Chemical formula: C22 H19 F2 N3 O4 S
InChI: InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4[nH]ccc34
ACDLabs 12.01c1cc(c(cc1F)F)Oc2c(cc(cc2)NS(CC)(=O)=O)C4=CN(C)C(c3c4ccn3)=O
OpenEye OEToolkits 2.0.6CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cc[nH]3)C)Oc4ccc(cc4F)F
Name:N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
ChEMBL: CHEMBL3987016
ZINC: ZINC000146486516
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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