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| Ligand ID | 82H |
| InChI | InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1 |
| InChIKey | ZZWJKLGCDHYVMB-BWGXUDETSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(C(c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)NC6CCOC6)NC(=O)C(C)(F)F | | OpenEye OEToolkits 2.0.7 | C[C@@H]([C@@H](c1ccc2c(c1)OCCO2)Oc3ccc4c(c3)cnn4c5cccc(c5)C(=O)N[C@@H]6CCOC6)NC(=O)C(C)(F)F | | CACTVS 3.385 | C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[C@@H]4CCOC4)c5ccc6OCCOc6c5 | | CACTVS 3.385 | C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)c3cccc(c3)C(=O)N[CH]4CCOC4)c5ccc6OCCOc6c5 |
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| Formula | C32 H32 F2 N4 O6 |
| Name | Velsecorat;
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide;
3-[5-[(1R,2S)-2-[2,2-bis(fluoranyl)propanoylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide |
| ChEMBL | CHEMBL3666807 |
| DrugBank | |
| ZINC | ZINC000068152777
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| PDB chain | 7prx Chain A Residue 801
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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