Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YI3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H52O3/c1-6-7-10-23-15-17-30(5)27(21(2)9-8-16-29(3,4)33)13-14-28(30)26(23)12-11-22-18-24(31)20-25(32)19-22/h11-12,21,23-25,27-28,31-33H,6-10,13-20H2,1-5H3/b26-12+/t21-,23-,24-,25-,27-,28+,30-/m1/s1
2 InChIKey InChI 1.03 HGPWGYLACPHOSW-ZOBUFXTASA-N
3 SMILES ACDLabs 12.01 OC3CC(=C/C=C1\C(CCCC)CCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3
4 SMILES CACTVS 3.370 CCCC[CH]1CC[C]2(C)[CH](CC[CH]2C1=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3)[CH](C)CCCC(C)(C)O
5 SMILES OpenEye OEToolkits 1.7.6 CCCCC1CCC2(C(C1=CC=C3CC(CC(C3)O)O)CCC2C(C)CCCC(C)(C)O)C
6 Canonical SMILES CACTVS 3.370 CCCC[C@@H]1CC[C@]2(C)[C@H](CC[C@H]2/C1=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3)[C@H](C)CCCC(C)(C)O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCC[C@@H]\1CC[C@]2([C@H](/C1=C/C=C3C[C@H](C[C@@H](C3)O)O)CC[C@@H]2[C@H](C)CCCC(C)(C)O)C