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BioLiP

PDB CCD ID: O5X
Number of entries in BioLiP: 4
Chemical formula: C12 H17 N3
InChI: InChI=1S/C12H17N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,5,7H2,1-3H3,(H2,13,14)
InChIKey: SWAXYJVGMJZMLB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCC#Cc1cc(C)cc(N)n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)C#CCCN(C)C
ACDLabs 12.01Cc1cc(C#CCCN(C)C)nc(N)c1
Name:6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
ChEMBL: CHEMBL5175065
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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