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BioLiP

PDB CCD ID: ROK
Number of entries in BioLiP: 8
Chemical formula: C9 H13 N3 O3 S2
InChI: InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
InChIKey: LHVDNDIAMJOEKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1N)S(=O)(=O)NC(=O)NCCS
CACTVS 3.341Nc1ccc(cc1)[S](=O)(=O)NC(=O)NCCS
ACDLabs 10.04O=S(=O)(c1ccc(N)cc1)NC(=O)NCCS
Name:4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE
ChEMBL: CHEMBL497689
DrugBank: DB08484
ZINC: ZINC000038990438
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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