Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AZ1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
2 InChIKey InChI 1.03 BDJRBEYXGGNYIS-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCCCCCCC(=O)O
4 SMILES CACTVS 3.341 OC(=O)CCCCCCCC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C(CCCC(=O)O)CCCC(=O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)CCCCCCCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCC(=O)O)CCCC(=O)O