Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YI2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9-,21-10+,22-13-/t19-,24-,25+,26+,27+/m0/s1
2 InChIKey InChI 1.03 PIRFBNFXEQEXIT-NSHLMRFWSA-N
3 SMILES ACDLabs 12.01 OC3C(=C\CO)\C(O)C/C(=C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)C3
4 SMILES CACTVS 3.370 CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO)[CH](O)C3
5 SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(=CCO)C(C3)O)O)C)O
6 Canonical SMILES CACTVS 3.370 CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(CC)(CS[C@@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)C)O