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| Ligand ID | VSZ |
| InChI | InChI=1S/C18H32N2O6/c1-7-11(6)14(18(25)26)20-16(23)13(10(4)5)19-17(24)15(22)12(8-21)9(2)3/h8-15,22H,7H2,1-6H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,13-,14-,15+/m0/s1 |
| InChIKey | NPCIMWWVLQVJPA-YYFQZIEXSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCC(C)C(C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C=O)C(C)C)O | | CACTVS 3.385 | CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C=O)C(C)C)C(C)C)C(O)=O | | OpenEye OEToolkits 2.0.7 | CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C=O)C(C)C)O | | CACTVS 3.385 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](C=O)C(C)C)C(C)C)C(O)=O |
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| Formula | C18 H32 N2 O6 |
| Name | Cystargolide A (bound);
(2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8r03 Chain B Residue 201
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