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BioLiP

PDB CCD ID: I48
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N3 O3 S
InChI: InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1
InChIKey: MPTWCWHNLVMCRW-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)OCCNc2cc[nH+]cc2)NS(=O)(=O)c3ccccc3
ACDLabs 10.04O=S(=O)(c1ccccc1)Nc3cc(cc(OCCNc2cc[nH+]cc2)c3)C
CACTVS 3.341Cc1cc(N[S](=O)(=O)c2ccccc2)cc(OCCNc3cc[nH+]cc3)c1
Name:N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE
DrugBank: DB07944
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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