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| Ligand ID | DXC |
| InChI | InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 |
| InChIKey | KXGVEGMKQFWNSR-LLQZFEROSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C | | OpenEye OEToolkits 1.5.0 | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | | OpenEye OEToolkits 1.5.0 | CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C | | CACTVS 3.341 | C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | | ACDLabs 10.04 | O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C |
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| Formula | C24 H40 O4 |
| Name | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID;
DEOXYCHOLIC ACID |
| ChEMBL | CHEMBL406393 |
| DrugBank | DB03619 |
| ZINC | ZINC000003914810
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| PDB chain | 4hbf Chain A Residue 75
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