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BioLiP

PDB CCD ID: L8O
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N O
InChI: InChI=1S/C18H19NO/c1-13-6-5-8-15(10-13)18-12-19(14(2)20)11-16-7-3-4-9-17(16)18/h3-10,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKey: MQSDDXXCNVJVGH-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1C[CH](c2cccc(C)c2)c3ccccc3C1
CACTVS 3.385CC(=O)N1C[C@H](c2cccc(C)c2)c3ccccc3C1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)[C@H]2CN(Cc3c2cccc3)C(=O)C
ACDLabs 12.01Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CN(Cc3c2cccc3)C(=O)C
Name:1-[(4R)-4-(3-methylphenyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
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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