Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3YJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H53NO3/c1-4-21-34(3)31(37)14-12-10-8-6-5-7-9-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,4-14,17-22H2,1-3H3/t24-,28-,29+,30+,32-,33+/m1/s1
2 InChIKey InChI 1.03 UUJHTDRJNXJHMK-XEXYCPDTSA-N
3 SMILES ACDLabs 12.01 CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CCC3(C)C(CCC3O)C21
4 SMILES CACTVS 3.385 CCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13
5 SMILES OpenEye OEToolkits 2.0.7 CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
6 Canonical SMILES CACTVS 3.385 CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O