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BioLiP

PDB CCD ID: AY6
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl3 N4 O
InChI: InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChIKey: JZCPYUJPEARBJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(=O)NN4CCCCC4
OpenEye OEToolkits 2.0.6Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)Cl
ACDLabs 12.01n2(c(c(C)c(C(=O)NN1CCCCC1)n2)c3ccc(cc3)Cl)c4c(Cl)cc(cc4)Cl
Name:5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide;
Rimonabant
ChEMBL: CHEMBL111
DrugBank: DB06155
ZINC: ZINC000001540228
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)(download the PDF file).
  • 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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