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Ligand ID | N88 |
InChI | InChI=1S/C12H19NO6/c1-11(2,3)13-9(16)6-4-12(19,10(17)18)5-7(14)8(6)15/h4,7-8,14-15,19H,5H2,1-3H3,(H,13,16)(H,17,18)/t7-,8-,12+/m1/s1 |
InChIKey | BDNCEUNKGWSSTP-RWYTXXIDSA-N |
SMILES | Software | SMILES |
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CACTVS 3.370 | CC(C)(C)NC(=O)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O | OpenEye OEToolkits 1.7.0 | CC(C)(C)NC(=O)C1=C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O | CACTVS 3.370 | CC(C)(C)NC(=O)C1=C[C](O)(C[CH](O)[CH]1O)C(O)=O | ACDLabs 12.01 | O=C(O)C1(O)C=C(C(=O)NC(C)(C)C)C(O)C(O)C1 | OpenEye OEToolkits 1.7.0 | CC(C)(C)NC(=O)C1=CC(CC(C1O)O)(C(=O)O)O |
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Formula | C12 H19 N O6 |
Name | (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
ChEMBL | |
DrugBank | |
ZINC | ZINC000066157184
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PDB chain | 3n8n Chain T Residue 147
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