Structure of PDB 4xbg Chain H Binding Site BS01 |
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| Ligand ID | 44E |
| InChI | InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1 |
| InChIKey | SFZZRGHNPILUOD-CYBMUJFWSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCC | | CACTVS 3.385 | CCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCC | | CACTVS 3.385 | CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCC | | ACDLabs 12.01 | O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC | | OpenEye OEToolkits 1.9.2 | CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC |
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| Formula | C15 H29 O8 P |
| Name | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4xbg Chain H Residue 301
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