Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 03H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
2 InChIKey InChI 1.03 CBQBIPRPIHIKPW-YFKPBYRVSA-N
3 SMILES ACDLabs 12.01 ClC(C(=O)O)CC(C)C
4 SMILES CACTVS 3.370 CC(C)C[CH](Cl)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 CC(C)CC(C(=O)O)Cl
6 Canonical SMILES CACTVS 3.370 CC(C)C[C@H](Cl)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[C@@H](C(=O)O)Cl