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BioLiP Library

PDB CCD ID: BYV
Number of entries in BioLiP: 4
Chemical formula: C19 H24 N4
InChI: InChI=1S/C19H24N4/c1-14-8-18(23-19(21)9-14)6-5-16-10-15(4-3-7-22-2)11-17(12-16)13-20/h8-12,22H,3-7H2,1-2H3,(H2,21,23)
InChIKey: ZTTVVSIEPMOZBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCCNC
ACDLabs 12.01N#Cc1cc(CCCNC)cc(c1)CCc2nc(N)cc(c2)C
CACTVS 3.385CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N
Name:3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile
ChEMBL: CHEMBL4086997
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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