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BioLiP

PDB CCD ID: AL9
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O5 S3
InChI: InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
InChIKey: LRRAIRJIZOLGPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
ACDLabs 10.04O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2ccc(OC)cc2)N
Name:N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE;
AL5927
DrugBank: DB03526
ZINC: ZINC000002047862
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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