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BioLiP

PDB CCD ID: A1D9D
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl2 I N4 O
InChI: InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKey: BUZAJRPLUGXRAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)I
CACTVS 3.385Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(I)cc3)C(=O)NN4CCCCC4
Name:1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-~{N}-piperidin-1-yl-pyrazole-3-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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