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| Ligand ID | 2KB |
| InChI | InChI=1S/C31H49NO4/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,33-35H,2,6-11,14-17,19-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29+,31-/m1/s1 |
| InChIKey | KQWXEWOYVIUCOD-IBOBMRDDSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCCC#N)[CH](O)C3=C | | OpenEye OEToolkits 1.9.2 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)OCCCC#N)O)C | | OpenEye OEToolkits 1.9.2 | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCC#N)O)C | | CACTVS 3.385 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCCCC#N)[C@H](O)C3=C | | ACDLabs 12.01 | N#CCCCOC3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C |
|
| Formula | C31 H49 N O4 |
| Name | 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000230838236
|
| PDB chain | 5gt4 Chain A Residue 501
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| PDB | 5gt4 Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R,5Z,7E,14beta,17alpha)-2-cyanopropoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
| Resolution | 1.83 Å |
Binding residue
(original residue number in PDB) | Y143 D144 Y147 F150 L233 S237 I271 R274 S275 S278 W286 H305 H397 |
Binding residue
(residue number reindexed from 1) | Y26 D27 Y30 F33 L65 S69 I103 R106 S107 S110 W118 H137 H229 |
| Annotation score | 1  |
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