Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 58X    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
2 InChIKey InChI 1.03 ZHYZQXUYZJNEHD-VQHVLOKHSA-N
3 SMILES ACDLabs 12.01 CC(=[C@H]CCC(=[C@H]C(O)=O)C)C
4 SMILES CACTVS 3.385 CC(C)=CCCC(C)=CC(O)=O
5 SMILES OpenEye OEToolkits 1.9.2 CC(=CCCC(=CC(=O)O)C)C
6 Canonical SMILES CACTVS 3.385 CC(C)=CCC\C(C)=C\C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=CCC/C(=C/C(=O)O)/C)C