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BioLiP

PDB CCD ID: MPX
Number of entries in BioLiP: 2
Chemical formula: C12 H19 N5 O2 S2
InChI: InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)
InChIKey: BPPLIZHQOIGRPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CN1CCN(CC1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N
ACDLabs 10.04S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N
Name:4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE
DrugBank: DB08202
ZINC: ZINC000000467584
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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