Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9CF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12-,13+/m1/s1
2 InChIKey InChI 1.03 WOMKDMUZNBFXKG-WQAKAFBOSA-N
3 SMILES ACDLabs 12.01 C1C(OC(CC1)C)CC2OC(=O)c3c(cc(cc3C2)O)O
4 SMILES CACTVS 3.385 C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
5 SMILES OpenEye OEToolkits 2.0.6 CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O
6 Canonical SMILES CACTVS 3.385 C[C@@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3C(=O)O2)O)O