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BioLiP

PDB CCD ID: AL5
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O4 S3
InChI: InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
InChIKey: GUNRMHMEAWSZQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
CACTVS 3.341Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1
ACDLabs 10.04O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2ccc(cc2)C)N
Name:THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE);
AL5917
DrugBank: DB07363
ZINC: ZINC000002047864
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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