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BioLiP

PDB CCD ID: 4X8
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N4
InChI: InChI=1S/C16H20N4/c1-11-14(17)5-7-19-16(11)10-20-8-6-12-3-2-4-15(18)13(12)9-20/h2-5,7H,6,8-10,18H2,1H3,(H2,17,19)
InChIKey: HNIXXQJEZDAUFJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(N)ccnc1CN2CCc3cccc(N)c3C2
ACDLabs 12.01C1N(Cc2c(C1)cccc2N)Cc3c(c(ccn3)N)C
OpenEye OEToolkits 1.9.2Cc1c(ccnc1CN2CCc3cccc(c3C2)N)N
Name:2-[(4-amino-3-methylpyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
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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