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BioLiP

PDB CCD ID: LQU
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N2 O
InChI: InChI=1S/C18H16N2O/c1-13(21)20-11-16-6-2-3-8-17(16)18(12-20)15-7-4-5-14(9-15)10-19/h2-9,18H,11-12H2,1H3/t18-/m1/s1
InChIKey: HZRMBUYOMGCVMU-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1Cc2ccccc2C(C1)c3cccc(c3)C#N
CACTVS 3.385CC(=O)N1C[C@H](c2cccc(c2)C#N)c3ccccc3C1
CACTVS 3.385CC(=O)N1C[CH](c2cccc(c2)C#N)c3ccccc3C1
ACDLabs 12.01N#Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N1Cc2ccccc2[C@H](C1)c3cccc(c3)C#N
Name:3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile
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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