Structure of PDB 7piw Chain C1 Binding Site BS15 |
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| Ligand ID | LMK |
| InChI | InChI=1S/C46H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-45,48-49H,6-41H2,1-5H3/p+1/t42-,43+,44+,45-/m0/s1 |
| InChIKey | BUXLRCGOLVGJEI-LHQLQFMZSA-O |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCCCCCCCCCCCCCCCC[CH](O)OC[CH](COCC[CH](C(O)=O)[N+](C)(C)C)O[CH](O)CCCCCCCCCCCCCCCCC | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCCCC(O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(CCCCCCCCCCCCCCCCC)O | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(=O)O)[N+](C)(C)C)O[C@@H](CCCCCCCCCCCCCCCCC)O | | CACTVS 3.385 | CCCCCCCCCCCCCCCCC[C@H](O)OC[C@H](COCC[C@H](C(O)=O)[N+](C)(C)C)O[C@H](O)CCCCCCCCCCCCCCCCC |
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| Formula | C46 H94 N O7 |
| Name | trimethyl-[(2~{R})-1-oxidanyl-1-oxidanylidene-4-[(2~{S})-2-[(1~{S})-1-oxidanyloctadecoxy]-3-[(1~{R})-1-oxidanyloctadecoxy]propoxy]butan-2-yl]azanium |
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| PDB chain | 7piw Chain C1 Residue 527
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