Structure of PDB 7gjw Chain A Binding Site BS01 |
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| Ligand ID | QR9 |
| InChI | InChI=1S/C28H27ClN4O4/c1-17(34)32-15-21-11-20(32)16-33(21)26(35)12-28(8-9-37-25-7-6-19(29)10-23(25)28)27(36)31-24-14-30-13-18-4-2-3-5-22(18)24/h2-7,10,13-14,20-21H,8-9,11-12,15-16H2,1H3,(H,31,36)/t20-,21-,28+/m1/s1 |
| InChIKey | XZDUBNODKZYWIO-CJYOKPGZSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | CC(=O)N1CC2CC1CN2C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21 | | OpenEye OEToolkits 2.0.7 | CC(=O)N1CC2CC1CN2C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 | | CACTVS 3.385 | CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56 | | OpenEye OEToolkits 2.0.7 | CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 | | CACTVS 3.385 | CC(=O)N1C[CH]2C[CH]1CN2C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56 |
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| Formula | C28 H27 Cl N4 O4 |
| Name | (4S)-4-{2-[(1R,4R)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
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| PDB chain | 7gjw Chain A Residue 408
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