Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 21P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H26O4Si2/c1-26(2)14-27(3,4)19-13-17(9-10-18(19)26)21(24-11-12-25-21)16-7-5-15(6-8-16)20(22)23/h5-10,13H,11-12,14H2,1-4H3,(H,22,23)
2 InChIKey InChI 1.03 JJYIDLOYXKNNAS-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)[Si](C[Si]4(C)C)(C)C
4 SMILES CACTVS 3.341 C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C[Si]1(C[Si](c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C
6 Canonical SMILES CACTVS 3.341 C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[Si]1(C[Si](c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C