Structure of PDB 8xtg Chain E Binding Site BS02 |
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| Ligand ID | A1LWD |
| InChI | InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18) |
| InChIKey | MHSRNZSBNXFMLF-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(CCC(O)=O)=CCc1c(O)c(C)c2COC(=O)c2c1O | | CACTVS 3.385 | CC(/CCC(O)=O)=C/Cc1c(O)c(C)c2COC(=O)c2c1O | | OpenEye OEToolkits 2.0.7 | Cc1c2c(c(c(c1O)CC=C(C)CCC(=O)O)O)C(=O)OC2 | | OpenEye OEToolkits 2.0.7 | Cc1c2c(c(c(c1O)C/C=C(\C)/CCC(=O)O)O)C(=O)OC2 |
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| Formula | C16 H18 O6 |
| Name | O-desmethyl mycophenolic acid;
(~{E})-4-methyl-6-[7-methyl-4,6-bis(oxidanyl)-3-oxidanylidene-1~{H}-2-benzofuran-5-yl]hex-4-enoic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8xtg Chain E Residue 402
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