Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3QJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1
2 InChIKey InChI 1.03 ZVNFLSCBVLLZCO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O[B-](O)(O)CCCCCC
4 SMILES CACTVS 3.385 CCCCCC[B-](O)(O)O
5 SMILES OpenEye OEToolkits 1.9.2 [B-](CCCCCC)(O)(O)O
6 Canonical SMILES CACTVS 3.385 CCCCCC[B-](O)(O)O
7 Canonical SMILES OpenEye OEToolkits 1.9.2 [B-](CCCCCC)(O)(O)O