| PDB CCD ID: | JXG |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C8 H13 N3 O6 S |
| InChI: | InChI=1S/C8H13N3O6S/c1-5-2-6(10-17-18(14,15)16)3-11(4-12)7(5)8(9)13/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7+/m1/s1 |
| InChIKey: | DDVLLOCREWHCBP-RQJHMYQMSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CC1=C[C@H](CN([C@@H]1C(=O)N)C=O)NOS(=O)(=O)O | | OpenEye OEToolkits 2.0.6 | CC1=CC(CN(C1C(=O)N)C=O)NOS(=O)(=O)O | | ACDLabs 12.01 | OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O | | CACTVS 3.385 | CC1=C[CH](CN(C=O)[CH]1C(N)=O)NO[S](O)(=O)=O | | CACTVS 3.385 | CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)NO[S](O)(=O)=O |
|
| Name: | (2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide;
ETX2514 bound form |
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