Structure of PDB 4mju Chain A Binding Site BS01 |
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| Ligand ID | 27S |
| InChI | InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16-/m1/s1 |
| InChIKey | YPLGHUGDNRYXJS-BFQNTYOBSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCC(CC)O[CH]1CC(=C[C]2(SC(=NC2=O)N)[CH]1NC(C)=O)C(O)=O | | CACTVS 3.385 | CCC(CC)O[C@@H]1CC(=C[C@@]2(SC(=NC2=O)N)[C@H]1NC(C)=O)C(O)=O | | OpenEye OEToolkits 1.7.6 | CCC(CC)O[C@@H]1CC(=C[C@@]2([C@H]1NC(=O)C)C(=O)N=C(S2)N)C(=O)O | | OpenEye OEToolkits 1.7.6 | CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)N=C(S2)N)C(=O)O | | ACDLabs 12.01 | O=C(O)C2=CC1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2 |
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| Formula | C16 H23 N3 O5 S |
| Name | (5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000095921187
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| PDB chain | 4mju Chain A Residue 501
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