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BioLiP Library

PDB CCD ID: XJ9
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Cl2 N2 O
InChI: InChI=1S/C17H16Cl2N2O/c1-11-4-12(9-20-8-11)5-17(22)21-3-2-13-6-15(18)16(19)7-14(13)10-21/h4,6-9H,2-3,5,10H2,1H3
InChIKey: PTVWECVVWMUSOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1
OpenEye OEToolkits 2.0.7Cc1cc(cnc1)CC(=O)N2CCc3cc(c(cc3C2)Cl)Cl
Name:1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone
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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