Structure of PDB 5jy4 Chain B Binding Site BS02 |
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| Ligand ID | ISC |
| InChI | InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1 |
| InChIKey | NTGWPRCCOQCMGE-YUMQZZPRSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O | | OpenEye OEToolkits 1.7.2 | C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O | | CACTVS 3.370 | O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O | | CACTVS 3.370 | O[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O | | OpenEye OEToolkits 1.7.2 | C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O |
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| Formula | C10 H10 O6 |
| Name | (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid;
ISOCHORISMIC ACID |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5jy4 Chain B Residue 402
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