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BioLiP

PDB CCD ID: F0C
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N O
InChI: InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3
InChIKey: IYZRINJHKVQAQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CC2=NCCC3=C2CCCC3)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CC2=NCCC3=C2CCCC3
Name:1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline
ZINC: ZINC000033506879
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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