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| Ligand ID | XZH |
| InChI | InChI=1S/C24H27FN6O6S2/c1-14(31-12-17(29-30-31)11-27-39(36,37)9-8-26)18-4-3-5-19-21(23(24(32)33)28-22(18)19)15-6-7-16(20(25)10-15)13-38(2,34)35/h3-7,10,12,14,27-28H,8-9,11,13,26H2,1-2H3,(H,32,33)/t14-/m0/s1 |
| InChIKey | JPBKRKYANVCYER-AWEZNQCLSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNS(=O)(=O)CCN | | OpenEye OEToolkits 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNS(=O)(=O)CCN | | CACTVS 3.385 | C[CH](n1cc(CN[S](=O)(=O)CCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 | | CACTVS 3.385 | C[C@H](n1cc(CN[S](=O)(=O)CCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
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| Formula | C24 H27 F N6 O6 S2 |
| Name | 7-[(1~{S})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8pao Chain A Residue 303
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