Structure of PDB 8si9 Chain B Binding Site BS01 |
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| Ligand ID | Y4B |
| InChI | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | AURFZBICLPNKBZ-SYBPFIFISA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C | | CACTVS 3.385 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | | CACTVS 3.385 | CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C | | ACDLabs 12.01 | CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | | OpenEye OEToolkits 2.0.7 | CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
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| Formula | C21 H34 O2 |
| Name | allopregnanolone;
3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one;
Brexanolone |
| ChEMBL | CHEMBL207538 |
| DrugBank | DB11859 |
| ZINC | ZINC000004081043
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| PDB chain | 8si9 Chain A Residue 402
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