Structure of PDB 4r3b Chain A Binding Site BS02 |
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Ligand ID | 3GE |
InChI | InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1 |
InChIKey | RSKLLQJITLFPCX-NFNQMPKISA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | CC(C)([C@@H](N/C=C(CO)/C=O)C(O)=O)[S](O)=O | ACDLabs 12.01 | O=S(O)C(C)(C)C(N\C=C(/CO)C=O)C(=O)O | OpenEye OEToolkits 2.0.7 | CC(C)(C(C(=O)O)NC=C(CO)C=O)S(=O)O | CACTVS 3.385 | CC(C)([CH](NC=C(CO)C=O)C(O)=O)[S](O)=O | OpenEye OEToolkits 2.0.7 | CC(C)([C@H](C(=O)O)N/C=C(\CO)/C=O)S(=O)O |
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Formula | C9 H15 N O6 S |
Name | N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 4r3b Chain A Residue 302
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