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| Ligand ID | XKM |
| InChI | InChI=1S/C30H36F2N6O3S/c1-4-5-8-21(2)42-29-36-35-28(38(29)23-9-6-13-33-19-23)20-41-24-17-26(31)25(27(32)18-24)10-7-16-40-30(39)34-22-11-14-37(3)15-12-22/h6,9,13,17-19,21-22H,4-5,8,11-12,14-16,20H2,1-3H3,(H,34,39)/t21-/m0/s1 |
| InChIKey | OSNNCYCOPWLGKG-NRFANRHFSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCCC[C@H](C)Sc1nnc(COc2cc(F)c(C#CCOC(=O)NC3CCN(C)CC3)c(F)c2)n1c4cccnc4 | | CACTVS 3.385 | CCCC[CH](C)Sc1nnc(COc2cc(F)c(C#CCOC(=O)NC3CCN(C)CC3)c(F)c2)n1c4cccnc4 | | OpenEye OEToolkits 2.0.7 | CCCCC(C)Sc1nnc(n1c2cccnc2)COc3cc(c(c(c3)F)C#CCOC(=O)NC4CCN(CC4)C)F | | ACDLabs 12.01 | CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC(C)CCCC)n3c3cccnc3)cc2F)CC1 | | OpenEye OEToolkits 2.0.7 | CCCC[C@H](C)Sc1nnc(n1c2cccnc2)COc3cc(c(c(c3)F)C#CCOC(=O)NC4CCN(CC4)C)F |
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| Formula | C30 H36 F2 N6 O3 S |
| Name | 3-(2,6-difluoro-4-{[(4P)-5-{[(2S)-hexan-2-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9boq Chain F Residue 903
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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