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| Ligand ID | TX5 |
| InChI | InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24?,26-/m1/s1 |
| InChIKey | HHGRMHMXKPQNGF-XHJOVPLKSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2C(/CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3 | | CACTVS 3.385 | C[CH](CC#CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3 | | OpenEye OEToolkits 2.0.7 | CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C | | OpenEye OEToolkits 2.0.7 | C[C@H](CC#CC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C |
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| Formula | C26 H40 O3 |
| Name | (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL;
19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3;
TX522 |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 1txi Chain A Residue 500
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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