Structure of PDB 8eua Chain A Binding Site BS01 |
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| Ligand ID | WUK |
| InChI | InChI=1S/C27H29N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-13,18H,14-17H2,1-2H3,(H,28,34)(H,29,31)(H,30,32)/t18-/m1/s1 |
| InChIKey | KCRIVPTZKJZJHI-GOSISDBHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C[C@H](c1cccc2c1cccc2)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC | | OpenEye OEToolkits 2.0.7 | CC(c1cccc2c1cccc2)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC | | CACTVS 3.385 | COC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc3ccccc23 | | CACTVS 3.385 | COC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[CH](C)c2cccc3ccccc23 | | ACDLabs 12.01 | O=C(OC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc2ccccc21 |
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| Formula | C27 H29 N3 O5 |
| Name | methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate |
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| PDB chain | 8eua Chain A Residue 401
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