Structure of PDB 3vhu Chain A Binding Site BS01 |
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| Ligand ID | SNL |
| InChI | InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 |
| InChIKey | LXMSZDCAJNLERA-ZHYRCANASA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13 | | CACTVS 3.341 | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13 | | ACDLabs 10.04 | O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5 | | OpenEye OEToolkits 1.5.0 | CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C | | OpenEye OEToolkits 1.5.0 | CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C |
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| Formula | C24 H32 O4 S |
| Name | SPIRONOLACTONE;
17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID;
GAMMA-LACTONE ACETATE |
| ChEMBL | CHEMBL1393 |
| DrugBank | DB00421 |
| ZINC | ZINC000003861599
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| PDB chain | 3vhu Chain A Residue 1001
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