Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8ND    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1
2 InChIKey InChI 1.03 UWTLPHGXKLBELN-DHUJRADRSA-N
3 SMILES ACDLabs 12.01 C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC
4 SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[CH](COCCN)OC(=O)CCCCCCCCCCCCCCC
5 SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCC(=O)OCC(COCCN)OC(=O)CCCCCCCCCCCCCCC
6 Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC