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BioLiP

PDB CCD ID: T8A
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N O
InChI: InChI=1S/C17H17NO/c1-13(19)18-11-15-9-5-6-10-16(15)17(12-18)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3/t17-/m0/s1
InChIKey: SORYMMAUHZPBJM-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1Cc2ccccc2C(C1)c3ccccc3
OpenEye OEToolkits 2.0.7CC(=O)N1Cc2ccccc2[C@@H](C1)c3ccccc3
CACTVS 3.385CC(=O)N1C[C@@H](c2ccccc2)c3ccccc3C1
ACDLabs 12.01c2cc3C(c1ccccc1)CN(C(C)=O)Cc3cc2
CACTVS 3.385CC(=O)N1C[CH](c2ccccc2)c3ccccc3C1
Name:1-[(4S)-4-phenyl-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)(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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