Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 27O    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1
2 InChIKey InChI 1.03 VZUGVMQFWFVFBX-CYBMUJFWSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(c2ccc(c1ccccc12)C3CCCCC3)C
4 SMILES CACTVS 3.385 C[CH](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13
5 SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O
6 Canonical SMILES CACTVS 3.385 C[C@@H](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O