| PDB CCD ID: | R7H |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C18 H30 N4 O8 S |
| InChI: | InChI=1S/C18H30N4O8S/c1-3-29-5-4-22-7-11(20-21-22)8-31-9-13(25)16(26)17-15(19-10(2)23)12(24)6-14(30-17)18(27)28/h7,12-17,24-26H,3-6,8-9H2,1-2H3,(H,19,23)(H,27,28)/t12-,13+,14-,15+,16+,17+/m0/s1 |
| InChIKey: | AQJNARPQFNBHOK-KMIMBKNBSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CCOCCn1cc(CSC[CH](O)[CH](O)[CH]2O[CH](C[CH](O)[CH]2NC(C)=O)C(O)=O)nn1 | | CACTVS 3.385 | CCOCCn1cc(CSC[C@@H](O)[C@@H](O)[C@@H]2O[C@@H](C[C@H](O)[C@H]2NC(C)=O)C(O)=O)nn1 | | OpenEye OEToolkits 2.0.7 | CCOCCn1cc(nn1)CSCC(C(C2C(C(CC(O2)C(=O)O)O)NC(=O)C)O)O | | OpenEye OEToolkits 2.0.7 | CCOCCn1cc(nn1)CSC[C@H]([C@H]([C@H]2[C@@H]([C@H](CC(O2)C(=O)O)O)NC(=O)C)O)O |
|
| Name: | (4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid |
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