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BioLiP Library

PDB CCD ID: 8DW
Number of entries in BioLiP: 2
Chemical formula: C22 H19 F N4 O5 S
InChI: InChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26)
InChIKey: NPCQFNRTXVLCCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc(ccc4OC)OS(=O)(=O)F
CACTVS 3.385COc1ccc(O[S](F)(=O)=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
Name:5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine
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)(download the PDF file).
  • 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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