Structure of PDB 6we7 Chain A Binding Site BS01 |
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| Ligand ID | TXM |
| InChI | InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1 |
| InChIKey | FTQGKZDOBXOFOX-SFHVURJKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3 | | CACTVS 3.385 | CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3 | | OpenEye OEToolkits 2.0.7 | Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)C(C(C)C)C(=O)O | | ACDLabs 12.01 | c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C | | OpenEye OEToolkits 2.0.7 | Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O |
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| Formula | C20 H18 O3 S |
| Name | (2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid |
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| DrugBank | |
| ZINC |
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| PDB chain | 6we7 Chain A Residue 308
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