Structure of PDB 6vhs Chain A Binding Site BS01 |
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| Ligand ID | X57 |
| InChI | InChI=1S/C10H14FN3O5/c1-5-2-7(9(12)16)14(4-15)3-6(5)13-19-8(11)10(17)18/h2,4,6-8,13H,3H2,1H3,(H2,12,16)(H,17,18)/t6-,7-,8-/m0/s1 |
| InChIKey | NOCLDVJNWBTORY-FXQIFTODSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N | | CACTVS 3.385 | CC1=C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C(N)=O | | OpenEye OEToolkits 2.0.7 | CC1=CC(N(CC1NOC(C(=O)O)F)C=O)C(=O)N | | OpenEye OEToolkits 2.0.7 | CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O)F)C=O)C(=O)N | | CACTVS 3.385 | CC1=C[CH](N(C[CH]1NO[CH](F)C(O)=O)C=O)C(N)=O |
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| Formula | C10 H14 F N3 O5 |
| Name | (2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid |
| ChEMBL | |
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| ZINC |
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| PDB chain | 6vhs Chain A Residue 301
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