Structure of PDB 4ito Chain A Binding Site BS02 |
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Ligand ID | MPX |
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 | Software | SMILES |
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CACTVS 3.341 | CN1CCN(CC1)NC(=S)Nc2ccc(cc2)[S](N)(=O)=O | OpenEye OEToolkits 1.5.0 | CN1CCN(CC1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N | ACDLabs 10.04 | S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N |
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Formula | C12 H19 N5 O2 S2 |
Name | 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE |
ChEMBL | |
DrugBank | DB08202 |
ZINC | ZINC000000467584
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PDB chain | 4ito Chain A Residue 303
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