Structure of PDB 1b12 Chain A Binding Site BS01 |
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Ligand ID | 1PN |
InChI | InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1 |
InChIKey | KYVQFVHQVGHNFK-UISBYWKRSA-N |
SMILES | Software | SMILES |
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CACTVS 3.370 | C[CH](OC(C)=O)[CH](C=O)[CH]1NC(=CS1)C(=O)OCC=C | CACTVS 3.370 | C[C@@H](OC(C)=O)[C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C | ACDLabs 12.01 | O=C(OC\C=C)C1=CSC(N1)C(C=O)C(OC(=O)C)C | OpenEye OEToolkits 1.7.2 | C[C@H]([C@@H](C=O)[C@H]1NC(=CS1)C(=O)OCC=C)OC(=O)C | OpenEye OEToolkits 1.7.2 | CC(C(C=O)C1NC(=CS1)C(=O)OCC=C)OC(=O)C |
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Formula | C13 H17 N O5 S |
Name | prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate; '"(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form"' |
ChEMBL | |
DrugBank | DB06904 |
ZINC | ZINC000103522228
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PDB chain | 1b12 Chain A Residue 1001
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