Structure of PDB 5g01 Chain A Binding Site BS03 |
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Ligand ID | OE2 |
InChI | InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+ |
InChIKey | LZIKVOPNIDEBQJ-OQLLNIDSSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)=N\O | OpenEye OEToolkits 1.7.6 | c1cc(c(cc1CC(=NO)C(=O)NCCS(=O)(=O)N)Br)O | OpenEye OEToolkits 1.7.6 | c1cc(c(cc1C/C(=N\O)/C(=O)NCCS(=O)(=O)N)Br)O | CACTVS 3.385 | N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO |
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Formula | C11 H14 Br N3 O5 S |
Name | PSAMMAPLIN C |
ChEMBL | CHEMBL3586274 |
DrugBank | |
ZINC | ZINC000014681576
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PDB chain | 5g01 Chain A Residue 1264
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