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BioLiP

PDB CCD ID: 9EK
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N5 O4
InChI: InChI=1S/C24H27N5O4/c1-27(16-4-6-17(7-5-16)28-10-12-33-13-11-28)23(31)19-14-18-20(15-21(19)30)25-26-22(18)24(32)29-8-2-3-9-29/h4-7,14-15,30H,2-3,8-13H2,1H3,(H,25,26)
InChIKey: PAGPOZMFSDBEOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.6CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCC5
Name:~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide
ChEMBL: CHEMBL3970784
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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