Structure of PDB 8uvm Chain C Binding Site BS01 |
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| Ligand ID | Y3R |
| InChI | InChI=1S/C28H31N3O5S/c1-3-36-27(34)14-13-26(33)31-30-25(32)12-11-20-7-4-5-10-24(20)28(35)29-19(2)21-8-6-9-22(17-21)23-15-16-37-18-23/h4-10,15-19H,3,11-14H2,1-2H3,(H,29,35)(H,30,32)(H,31,33) |
| InChIKey | VCEOCCSGIGLDNU-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc(c2)c3cscc3 | | OpenEye OEToolkits 2.0.7 | CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c2cccc(c2)c3ccsc3 | | CACTVS 3.385 | CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[CH](C)c2cccc(c2)c3cscc3 | | ACDLabs 12.01 | O=C(OCC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c1)c1ccsc1 | | OpenEye OEToolkits 2.0.7 | CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c2cccc(c2)c3ccsc3 |
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| Formula | C28 H31 N3 O5 S |
| Name | ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate |
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| PDB chain | 8uvm Chain C Residue 401
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