Structure of PDB 4q80 Chain A Binding Site BS01 |
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| Ligand ID | 2YS |
| InChI | InChI=1S/C18H37ClN4O3/c1-11(2)9-14(23-18(26)16(21)12(3)4)17(25)22-13(15(24)10-19)7-5-6-8-20/h11-16,24H,5-10,20-21H2,1-4H3,(H,22,25)(H,23,26)/t13-,14-,15+,16+/m0/s1 |
| InChIKey | NJRUTHUXGPMPJA-CAOSSQGBSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC(C)CC(C(=O)NC(CCCCN)C(CCl)O)NC(=O)C(C(C)C)N | | OpenEye OEToolkits 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)[C@@H](CCl)O)NC(=O)[C@@H](C(C)C)N | | CACTVS 3.385 | CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)[C@H](O)CCl | | CACTVS 3.385 | CC(C)C[CH](NC(=O)[CH](N)C(C)C)C(=O)N[CH](CCCCN)[CH](O)CCl | | ACDLabs 12.01 | O=C(NC(CCCCN)C(O)CCl)C(NC(=O)C(N)C(C)C)CC(C)C |
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| Formula | C18 H37 Cl N4 O3 |
| Name | D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide;
D-VAL-LEU-LYS-chloromethylketone |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098208359
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| PDB chain | 4q80 Chain A Residue 304
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