Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AC5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
2 InChIKey InChI 1.03 NILQLFBWTXNUOE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1(N)CCCC1
4 SMILES CACTVS 3.370 NC1(CCCC1)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 C1CCC(C1)(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 NC1(CCCC1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 C1CCC(C1)(C(=O)O)N