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BioLiP

PDB CCD ID: ZHS
Number of entries in BioLiP: 1
Chemical formula: C25 H34 N6 O
InChI: InChI=1S/C25H34N6O/c1-18-15-19(2)17-22(16-18)32-24-8-6-7-23(26-24)25-20(3)27-28-31(25)21-9-11-30(12-10-21)14-13-29(4)5/h6-8,15-17,21H,9-14H2,1-5H3
InChIKey: PIKWYDHWUKSWAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(C)cc(C)c4)n3
ACDLabs 12.01Cc1cc(cc(C)c1)Oc1cccc(n1)c1c(C)nnn1C1CCN(CCN(C)C)CC1
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)Oc2cccc(n2)c3c(nnn3C4CCN(CC4)CCN(C)C)C)C
Name:2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine
ChEMBL: CHEMBL5083660
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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