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| Ligand ID | Y5S |
| InChI | InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23-/m0/s1 |
| InChIKey | PGYROSRJIVXTOE-LZHMTVEHSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | CC(CC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)NC(OCC3CC2CCCC(C2)C3)=O)C | | CACTVS 3.385 | CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CCC[C@H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O | | OpenEye OEToolkits 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CCCC(C3)C2 | | CACTVS 3.385 | CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O | | OpenEye OEToolkits 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3CCC[C@@H](C3)C2 |
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| Formula | C24 H41 N3 O8 S |
| Name | (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7lkr Chain A Residue 402
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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