Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PRB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
2 InChIKey InChI 1.03 SDSVJYOOAPRSDA-RPCQODIISA-N
3 SMILES ACDLabs 10.04 O=C1C(=CC2C3(O)C(C)C(O)C4(OC(=O)C)C(C3C=C(CO)CC12O)C4(C)C)C
4 SMILES CACTVS 3.341 C[CH]1[CH](O)[C]2(OC(C)=O)[CH]([CH]3C=C(CO)C[C]4(O)[CH](C=C(C)C4=O)[C]13O)C2(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)O
6 Canonical SMILES CACTVS 3.341 C[C@@H]1[C@@H](O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)O