Structure of PDB 4mx7 Chain A Binding Site BS01 |
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| Ligand ID | MX7 |
| InChI | InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1 |
| InChIKey | MHUWZNTUIIFHAS-DSSVUWSHSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC | | CACTVS 3.385 | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC | | CACTVS 3.385 | CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC | | OpenEye OEToolkits 1.7.6 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC | | ACDLabs 12.01 | O=C(OC(COP(=O)(O)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC |
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| Formula | C39 H73 O8 P |
| Name | (2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate;
dioleoyl-phosphatidic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000085556566
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| PDB chain | 4mx7 Chain A Residue 305
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