Structure of PDB 2fu9 Chain A Binding Site BS03 |
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| Ligand ID | MP2 |
| InChI | InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1 |
| InChIKey | DHTSUHYTYUXMOL-JTQLQIEISA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1ccc(cc1)COC(=O)NC(CS)C(=O)NCC(=O)O | | ACDLabs 10.04 | O=C(O)CNC(=O)C(NC(=O)OCc1ccccc1)CS | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)COC(=O)N[C@@H](CS)C(=O)NCC(=O)O | | CACTVS 3.341 | OC(=O)CNC(=O)[CH](CS)NC(=O)OCc1ccccc1 | | CACTVS 3.341 | OC(=O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1 |
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| Formula | C13 H16 N2 O5 S |
| Name | N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE;
N-CARBOBENZOXY-CYSTEINYL-GLYCINE |
| ChEMBL | |
| DrugBank | DB08199 |
| ZINC | ZINC000024777153
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| PDB chain | 2fu9 Chain A Residue 1410
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