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BioLiP

PDB CCD ID: 4XD
Number of entries in BioLiP: 2
Chemical formula: C12 H18 N2 O
InChI: InChI=1S/C12H18N2O/c1-15-8-7-14-6-5-10-3-2-4-12(13)11(10)9-14/h2-4H,5-9,13H2,1H3
InChIKey: IJXQCLYAKMPTMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COCCN1CCc2cccc(c2C1)N
CACTVS 3.385COCCN1CCc2cccc(N)c2C1
ACDLabs 12.01C1N(Cc2c(C1)cccc2N)CCOC
Name:2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
ZINC: ZINC000379737629
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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