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BioLiP

PDB CCD ID: RL0
Number of entries in BioLiP: 2
Chemical formula: C19 H18 Cl N3 O3 S
InChI: InChI=1S/C19H18ClN3O3S/c1-23(27(2,25)26)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)
InChIKey: NWQAGGFPSKOROJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl)S(=O)(=O)C
CACTVS 3.385CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)[S](C)(=O)=O
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C)S(C)(=O)=O
Name:2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]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).
  • 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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