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BioLiP

PDB CCD ID: XWJ
Number of entries in BioLiP: 7
Chemical formula: C25 H25 N5 O2
InChI: InChI=1S/C25H25N5O2/c1-14-5-8-19(13-22(14)27-16(3)31)28-25(32)17-6-10-23-21(12-17)24(29-30(23)4)20-9-7-18(26)11-15(20)2/h5-13H,26H2,1-4H3,(H,27,31)(H,28,32)
InChIKey: VDECLLOCJJYNOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)C)NC(=O)c2ccc3c(c2)c(nn3C)c4ccc(cc4C)N
CACTVS 3.385Cn1nc(c2ccc(N)cc2C)c3cc(ccc13)C(=O)Nc4ccc(C)c(NC(C)=O)c4
ACDLabs 12.01Cc1c(NC(C)=O)cc(cc1)NC(=O)c4ccc2c(c(nn2C)c3ccc(cc3C)N)c4
Name:N-[3-(acetylamino)-4-methylphenyl]-3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-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).
  • 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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