Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BU4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
2 InChIKey InChI 1.03 PUPZLCDOIYMWBV-SCSAIBSYSA-N
3 SMILES CACTVS 3.352 C[CH](O)CCO
4 SMILES OpenEye OEToolkits 1.7.0 CC(CCO)O
5 Canonical SMILES CACTVS 3.352 C[C@@H](O)CCO
6 Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H](CCO)O