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BioLiP

PDB CCD ID: 95K
Number of entries in BioLiP: 1
Chemical formula: C19 H29 Br N6
InChI: InChI=1S/C19H29BrN6/c1-14(2)13-26(10-7-15-3-5-16(20)6-4-15)17-8-11-25(12-9-17)19-22-18(21)23-24-19/h3-6,14,17H,7-13H2,1-2H3,(H3,21,22,23,24)
InChIKey: WDVUKPMRFMWTDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]c(N)nn3
OpenEye OEToolkits 2.0.6CC(C)CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]c(nn3)N
Name:1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine
ChEMBL: CHEMBL4068944
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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