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BioLiP

PDB CCD ID: SK4
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N3 O4 S
InChI: InChI=1S/C18H17N3O4S/c1-25-12-5-3-4-11(8-12)21-17-14-9-13(26(2,23)24)6-7-16(14)20-10-15(17)18(19)22/h3-10H,1-2H3,(H2,19,22)(H,20,21)
InChIKey: SEAXCOHUTXPNQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)S(=O)(=O)C
CACTVS 3.341COc1cccc(Nc2c(cnc3ccc(cc23)[S](C)(=O)=O)C(N)=O)c1
ACDLabs 10.04O=S(=O)(c1ccc2ncc(c(c2c1)Nc3cccc(OC)c3)C(=O)N)C
Name:4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide
ChEMBL: CHEMBL462150
ZINC: ZINC000040395679
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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