Structure of PDB 5dp4 Chain B Binding Site BS01 |
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| Ligand ID | 5E8 |
| InChI | InChI=1S/C21H28N2O4/c1-3-27-19(24)10-9-18(14-17-11-12-22-21(17)26)23-20(25)15(2)13-16-7-5-4-6-8-16/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,17-,18+/m0/s1 |
| InChIKey | XDPDGHIMOBFVDD-RYQLBKOJSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc2ccccc2 | | ACDLabs 12.01 | O=C1C(CCN1)CC(\C=C/C(OCC)=O)NC(=O)C(Cc2ccccc2)C | | OpenEye OEToolkits 1.9.2 | CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(C)Cc2ccccc2 | | CACTVS 3.385 | CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](C)Cc2ccccc2 | | CACTVS 3.385 | CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc2ccccc2 |
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| Formula | C21 H28 N2 O4 |
| Name | ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5dp4 Chain B Residue 201
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