Structure of PDB 8wij Chain B Binding Site BS01 |
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| Ligand ID | X5V |
| InChI | InChI=1S/C17H16N2O8/c20-12-3-1-2-11(15(12)22)16(23)18-14(17(24)25)13(21)8-9-4-6-10(7-5-9)19(26)27/h1-7,13-14,20-22H,8H2,(H,18,23)(H,24,25)/t13-,14+/m1/s1 |
| InChIKey | IKEPVTXZQSIGBO-KGLIPLIRSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc1)N(=O)=O | | OpenEye OEToolkits 2.0.7 | c1cc(c(c(c1)O)O)C(=O)N[C@@H]([C@@H](Cc2ccc(cc2)N(=O)=O)O)C(=O)O | | CACTVS 3.385 | O[C@H](Cc1ccc(cc1)[N](=O)=O)[C@H](NC(=O)c2cccc(O)c2O)C(O)=O | | OpenEye OEToolkits 2.0.7 | c1cc(c(c(c1)O)O)C(=O)NC(C(Cc2ccc(cc2)N(=O)=O)O)C(=O)O | | CACTVS 3.385 | O[CH](Cc1ccc(cc1)[N](=O)=O)[CH](NC(=O)c2cccc(O)c2O)C(O)=O |
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| Formula | C17 H16 N2 O8 |
| Name | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine |
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| PDB chain | 8wij Chain B Residue 701
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