Structure of PDB 8sty Chain A Binding Site BS01 |
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| Ligand ID | WGE |
| InChI | InChI=1S/C24H33N3O5/c28-14-19(12-18-8-11-25-21(18)29)26-22(30)20-13-24(9-4-5-10-24)16-27(20)23(31)32-15-17-6-2-1-3-7-17/h1-3,6-7,18-20,28H,4-5,8-16H2,(H,25,29)(H,26,30)/t18-,19-,20-/m0/s1 |
| InChIKey | UPLVOZIJJKLXEQ-UFYCRDLUSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1ccc(cc1)COC(=O)N2CC3(CCCC3)C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO | | CACTVS 3.385 | OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2CC3(CCCC3)CN2C(=O)OCc4ccccc4 | | CACTVS 3.385 | OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCCC3)CN2C(=O)OCc4ccccc4 | | ACDLabs 12.01 | O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)COC(=O)N2CC3(CCCC3)CC2C(=O)NC(CC4CCNC4=O)CO |
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| Formula | C24 H33 N3 O5 |
| Name | benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate |
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| PDB chain | 8sty Chain A Residue 401
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