Structure of PDB 8k9f Chain F Binding Site BS01 |
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| Ligand ID | JLQ |
| InChI | InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1 |
| InChIKey | MMLCPRRXWWDUCM-MGBGTMOVSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC | | CACTVS 3.385 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC | | OpenEye OEToolkits 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC |
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| Formula | C35 H70 N O8 P |
| Name | [(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate;
1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine;
PE(16:0/14:0) |
| ChEMBL | |
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| PDB chain | 8k9f Chain C Residue 501
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