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BioLiP

PDB CCD ID: 95N
Number of entries in BioLiP: 1
Chemical formula: C16 H23 Br N6
InChI: InChI=1S/C16H23BrN6/c1-22(9-6-12-2-4-13(17)5-3-12)14-7-10-23(11-8-14)16-19-15(18)20-21-16/h2-5,14H,6-11H2,1H3,(H3,18,19,20,21)
InChIKey: DRIHQKATVUWZLY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]nc(n3)N
CACTVS 3.385CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(N)n3
Name:1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine
ChEMBL: CHEMBL4086986
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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