Structure of PDB 2hg3 Chain L Binding Site BS09 |
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| Ligand ID | PC9 |
| InChI | InChI=1S/C42H82Br2NO8P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-32-41(46)50-36-38(37-52-54(48,49)51-35-34-45(3,4)5)53-42(47)33-29-28-31-40(44)39(43)30-26-24-22-20-15-13-11-9-7-2/h38-40H,6-37H2,1-5H3/p+1/t38-,39+,40+/m1/s1 |
| InChIKey | JYNIJUKRMQKJED-WKSNTLBMSA-O |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCC | | CACTVS 3.341 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC[CH](Br)[CH](Br)CCCCCCCCCCC | | OpenEye OEToolkits 1.5.0 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC(C(CCCCCCCCCCC)Br)Br | | OpenEye OEToolkits 1.5.0 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC[C@@H]([C@H](CCCCCCCCCCC)Br)Br | | ACDLabs 10.04 | BrC(CCCCCCCCCCC)C(Br)CCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCCC |
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| Formula | C42 H83 Br2 N O8 P |
| Name | (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE;
6,7-DIBROMO-PHOSPHATIDYLCHOLINE |
| ChEMBL | |
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| PDB chain | 2hg3 Chain M Residue 802
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