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BioLiP

PDB CCD ID: R6I
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N4 O5 S
InChI: InChI=1S/C20H26N4O5S/c1-20(2,26)18-7-5-6-14(21-18)19(25)22-16-10-13-12-24(8-9-30(4,27)28)23-15(13)11-17(16)29-3/h5-7,10-11,23,26H,8-9,12H2,1-4H3,(H,22,25)
InChIKey: HQQITEXYMNLVOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2NN(CC[S](C)(=O)=O)Cc2cc1NC(=O)c3cccc(n3)C(C)(C)O
OpenEye OEToolkits 3.1.0.0CC(C)(c1cccc(n1)C(=O)Nc2cc3c(cc2OC)NN(C3)CCS(=O)(=O)C)O
Name:~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide
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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