Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3AJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C32H49NO4/c1-21(8-6-14-30(3,4)36)25-12-13-26-23(9-7-15-31(25,26)5)10-11-24-18-27(34)29(28(35)22(24)2)37-20-32(19-33)16-17-32/h10-11,21,25-29,34-36H,2,6-9,12-18,20H2,1,3-5H3/b23-10+,24-11-/t21-,25-,26+,27-,28-,29+,31-/m1/s1
2 InChIKey InChI 1.03 XRVHRGHHDVJYGR-IPBGMLIISA-N
3 SMILES ACDLabs 12.01 N#CC4(COC3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C)CC4
4 SMILES CACTVS 3.385 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCC4(CC4)C#N)[CH](O)C3=C
5 SMILES OpenEye OEToolkits 1.7.6 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCC4(CC4)C#N)O)C
6 Canonical SMILES CACTVS 3.385 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCC4(CC4)C#N)[C@H](O)C3=C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)OCC4(CC4)C#N)O)C