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BioLiP

PDB CCD ID: F5V
Number of entries in BioLiP: 2
Chemical formula: C21 H20 N4 O3 S
InChI: InChI=1S/C21H20N4O3S/c1-24-13-20(15-5-4-6-17(9-15)23-29(3,27)28)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3
InChIKey: XUAJCFLNMSRSIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc3C(=O)N(C)C=C(c4cccc(N[S](C)(=O)=O)c4)c3c2
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3c(c2)C(=CN(C3=O)C)c4cccc(c4)NS(=O)(=O)C
ACDLabs 12.01Cn1cc(cn1)c3cc2C(=CN(C(c2cc3)=O)C)c4cc(ccc4)NS(=O)(C)=O
Name:N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
ChEMBL: CHEMBL4227902
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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