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BioLiP

PDB CCD ID: RD5
Number of entries in BioLiP: 2
Chemical formula: C19 H18 Cl N3 O3 S
InChI: InChI=1S/C19H18ClN3O3S/c1-27(25,26)22-11-13-6-7-16(20)8-15(13)9-19(24)23-18-12-21-10-14-4-2-3-5-17(14)18/h2-8,10,12,22H,9,11H2,1H3,(H,23,24)
InChIKey: NPWJYOOGEVTHDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23
ACDLabs 12.01CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7CS(=O)(=O)NCc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl
Name:2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide
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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