Structure of PDB 8xga Chain A Binding Site BS02 |
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| Ligand ID | A1D47 |
| InChI | InChI=1S/C21H19N3O3/c25-21-15(10-13-4-5-16-18(11-13)23-12-22-16)20-17(24-21)2-1-3-19(20)27-14-6-8-26-9-7-14/h1-5,10-12,14H,6-9H2,(H,22,23)(H,24,25)/b15-10- |
| InChIKey | MLNIWJTYHTVNRA-GDNBJRDFSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc2c(c(c1)OC3CCOCC3)C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N2 | | CACTVS 3.385 | O=C\1Nc2cccc(OC3CCOCC3)c2C\1=C/c4ccc5[nH]cnc5c4 | | OpenEye OEToolkits 2.0.7 | c1cc2c(c(c1)OC3CCOCC3)/C(=C/c4ccc5c(c4)nc[nH]5)/C(=O)N2 | | CACTVS 3.385 | O=C1Nc2cccc(OC3CCOCC3)c2C1=Cc4ccc5[nH]cnc5c4 |
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| Formula | C21 H19 N3 O3 |
| Name | (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one;
(Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-one |
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| ZINC |
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| PDB chain | 8xga Chain A Residue 402
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| Enzyme Commision number |
2.3.2.5: glutaminyl-peptide cyclotransferase. |
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