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| Ligand ID | 3S3 |
| InChI | InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,8,10,12,14H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/p+1/t8-,10-,12+,14-/m1/s1 |
| InChIKey | IEICSSILTYFRBD-QLXFMQRKSA-O |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | C[C@@H]1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)[NH3+] | | CACTVS 3.385 | C[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)[CH]([NH3+])c2ccccc2)C(O)=O | | OpenEye OEToolkits 1.7.6 | CC1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)C(c2ccccc2)[NH3+] | | ACDLabs 12.01 | O=C(O)C(NC(=O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2 | | CACTVS 3.385 | C[C@@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)[C@H]([NH3+])c2ccccc2)C(O)=O |
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| Formula | C16 H20 N3 O5 S |
| Name | (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4rl2 Chain B Residue 303
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