Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H95    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+
2 InChIKey InChI 1.03 OHMBHFSEKCCCBW-OLQVQODUSA-N
3 SMILES CACTVS 3.385 C[CH](O)CC[CH](C)O
4 SMILES OpenEye OEToolkits 2.0.6 CC(CCC(C)O)O
5 Canonical SMILES CACTVS 3.385 C[C@H](O)CC[C@@H](C)O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CC[C@H](C)O)O