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BioLiP

PDB CCD ID: C4N
Number of entries in BioLiP: 1
Chemical formula: C24 H22 Cl N3 O2
InChI: InChI=1S/C24H22ClN3O2/c1-15-4-3-5-17(10-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-16-6-8-18(25)9-7-16/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
InChIKey: UBRJYXJWUMYXSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)Cc4ccc(cc4)Cl
CACTVS 3.385CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O
Name:~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
ChEMBL: CHEMBL3969362
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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