Structure of PDB 1atl Chain A Binding Site BS03 |
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Ligand ID | 0QI |
InChI | InChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1 |
InChIKey | PRPWYZNFKBFGFI-HIFRSBDPSA-N |
SMILES | Software | SMILES |
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CACTVS 3.370 | COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1 | ACDLabs 12.01 | O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1 | OpenEye OEToolkits 1.7.0 | CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1)OC)C(=O)O | CACTVS 3.370 | COc1ccc(C[CH](NC(=O)[CH](CS)CC(C)C)C(O)=O)cc1 | OpenEye OEToolkits 1.7.0 | CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O |
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Formula | C17 H25 N O4 S |
Name | O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine |
ChEMBL | |
DrugBank | |
ZINC | ZINC000098207849
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PDB chain | 1atl Chain A Residue 301
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Enzyme Commision number |
3.4.24.42: atrolysin C. |
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