Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HXA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
2 InChIKey InChI 1.03 MBMBGCFOFBJSGT-KUBAVDMBSA-N
3 SMILES ACDLabs 10.04 O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC
4 SMILES CACTVS 3.341 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
6 Canonical SMILES CACTVS 3.341 CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O