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BioLiP

PDB CCD ID: LS8
Number of entries in BioLiP: 4
Chemical formula: C19 H17 N3 O4 S
InChI: InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=Cc2cc(ccc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3OC)C#N
CACTVS 3.385COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N
Name:4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
ChEMBL: CHEMBL3752151
ZINC: ZINC000254286814
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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