Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : LI1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C42H86O3/c1-35(2)19-13-11-10-12-14-21-37(5)23-17-28-41(9)30-32-45-42(33-43)34-44-31-29-40(8)27-18-26-39(7)25-16-24-38(6)22-15-20-36(3)4/h35-43H,10-34H2,1-9H3/t37-,38+,39?,40+,41-,42-/m1/s1
2 InChIKey InChI 1.03 YERVUJAKCNBGCR-BIHSMRAKSA-N
3 SMILES ACDLabs 10.04 OCC(OCCC(CCCC(CCCCCCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
4 SMILES CACTVS 3.341 CC(C)CCCCCCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCCCCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
6 Canonical SMILES CACTVS 3.341 CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCCCCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C