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BioLiP

PDB CCD ID: F5Y
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N3 O4 S
InChI: InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
InChIKey: VFQXMHYHBXHDCR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCS(=O)(=O)c1cc(c(cc1)OC)C2=CN(C)C(=O)c3c2cc(cc3)c4cn(nc4)C
CACTVS 3.385CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc(cc3)c4cnn(c4)C)C)OC
Name:4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
ChEMBL: CHEMBL4225212
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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