|
| Ligand ID | H97 |
| InChI | InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23-,24-,25-,26+,28-/m1/s1 |
| InChIKey | RAYDHJNMFBHXHA-DUSBBPLISA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=C\C=C1\CC(O)CC(O)C1)\CCCC23C)C(F)(F)F | | CACTVS 3.370 | CC(C)(O)CCC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3 | | CACTVS 3.370 | CC(C)(O)CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2][C@H](O)C3 | | OpenEye OEToolkits 1.7.0 | CC12CCCC(=CC=C3CC(CC(C3)O)O)C1CCC2C(CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O | | OpenEye OEToolkits 1.7.0 | C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O |
|
| Formula | C31 H44 F6 O4 |
| Name | (1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol;
1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalcifero l (Gemini--0097) |
| ChEMBL | CHEMBL1738811 |
| DrugBank | |
| ZINC | ZINC000066156873
|
| PDB chain | 4rup Chain A Residue 501
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
