Structure of PDB 5t85 Chain L Binding Site BS01 |
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| Ligand ID | 44G |
| InChI | InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1 |
| InChIKey | CNAHGDCINXNHER-CVEARBPZSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCC | | OpenEye OEToolkits 1.9.2 | CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC | | OpenEye OEToolkits 1.9.2 | CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC | | ACDLabs 12.01 | O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC | | CACTVS 3.385 | CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC |
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| Formula | C18 H35 O10 P |
| Name | (2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000033971124
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| PDB chain | 5t85 Chain L Residue 301
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