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BioLiP

PDB CCD ID: 21I
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N7 O2
InChI: InChI=1S/C24H25N7O2/c1-2-22(32)26-17-11-15(23-20-8-3-4-9-21(20)28-29-23)10-16(12-17)24(33)25-13-18-14-31(30-27-18)19-6-5-7-19/h3-4,8-12,14,19H,2,5-7,13H2,1H3,(H,25,33)(H,26,32)(H,28,29)
InChIKey: BPAOQMOHTMHCAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)C5CCC5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCC3)c4c5ccccc5[nH]n4
Name:~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide
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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