Structure of PDB 8okb Chain A Binding Site BS01 |
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| Ligand ID | VQR |
| InChI | InChI=1S/C24H35N3O6/c1-16(2)13-20(27-24(31)33-15-17-7-5-4-6-8-17)23(30)26-19(9-10-21(28)32-3)14-18-11-12-25-22(18)29/h4-8,16,18-20H,9-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t18-,19-,20-/m0/s1 |
| InChIKey | JGJNNQJIGUGNAT-UFYCRDLUSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(C)CC(C(=O)NC(CCC(=O)OC)CC1CCNC1=O)NC(=O)OCc2ccccc2 | | CACTVS 3.385 | COC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2 | | OpenEye OEToolkits 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C[C@@H]1CCNC1=O)NC(=O)OCc2ccccc2 | | CACTVS 3.385 | COC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 |
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| Formula | C24 H35 N3 O6 |
| Name | methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
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| ZINC |
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| PDB chain | 8okb Chain A Residue 401
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