Structure of PDB 3rn6 Chain A Binding Site BS01 |
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| Ligand ID | PXN |
| InChI | InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m1/s1 |
| InChIKey | GXEZGLLPFFKHGE-FPCVCCKLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.0 | C[C@H](COCC(COC[C@@H](C)O)(COC[C@@H](C)O)COC[C@H](C)O)O | | CACTVS 3.370 | C[C@@H](O)COC[C@](COC[C@H](C)O)(COC[C@@H](C)O)COC[C@@H](C)O | | OpenEye OEToolkits 1.7.0 | CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O | | ACDLabs 12.01 | O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C | | CACTVS 3.370 | C[CH](O)COC[C](COC[CH](C)O)(COC[CH](C)O)COC[CH](C)O |
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| Formula | C17 H36 O8 |
| Name | (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol;
PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH) |
| ChEMBL | |
| DrugBank | |
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| PDB chain | 3rn6 Chain A Residue 427
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