Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : E55    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1
2 InChIKey InChI 1.03 BPSMYQFMCXXNPC-MFCPCZTFSA-N
3 SMILES ACDLabs 10.04 O=P(OC1OC(C(O)C(OCCCCCCCCCC)C1NC(=O)CC(=O)CCCCCCCCCCC)COC2OC(COC)C(OP(=O)(O)O)C(OCCC(OC)CCCCCCC)C2NC(=O)CCCCCCCCC\C=C/CCCCCC)(O)O
4 SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)CC(=O)N[CH]1[CH](O[CH](CO[CH]2O[CH](COC)[CH](O[P](O)(O)=O)[CH](OCC[CH](CCCCCCC)OC)[CH]2NC(=O)CCCCCCCCCC=CCCCCCC)[CH](O)[CH]1OCCCCCCCCCC)O[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)COC)OP(=O)(O)O)OCCC(CCCCCCC)OC)NC(=O)CCCCCCCCCC=CCCCCCC)O)OCCCCCCCCCC
6 Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](O[P](O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)O[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC\C=C/CCCCCC)O)OCCCCCCCCCC