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BioLiP

PDB CCD ID: 5WS
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N2 O3 S
InChI: InChI=1S/C12H14N2O3S/c1-8-6-12(15)14(2)11-7-9(4-5-10(8)11)13-18(3,16)17/h4-7,13H,1-3H3
InChIKey: LJTKZAIXTKZSBU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=CC(=O)N(c2c1ccc(c2)NS(=O)(=O)C)C
CACTVS 3.385CN1C(=O)C=C(C)c2ccc(N[S](C)(=O)=O)cc12
Name:~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
ChEMBL: CHEMBL3775692
ZINC: ZINC000263620705
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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