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BioLiP

PDB CCD ID: STB
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N3 O3 S2
InChI: InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
InChIKey: XLYYIFIRODREFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS
ACDLabs 10.04O=S(=O)(N)c1ccc(C(=O)NCCCCNCS)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N
Name:4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE
ChEMBL: CHEMBL119084
DrugBank: DB04002
ZINC: ZINC000003871035
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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