Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M3L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1
2 InChIKey InChI 1.03 MXNRLFUSFKVQSK-QMMMGPOBSA-O
3 SMILES ACDLabs 10.04 O=C(O)C(N)CCCC[N+](C)(C)C
4 SMILES CACTVS 3.341 C[N+](C)(C)CCCC[CH](N)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCCCC(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 C[N+](C)(C)CCCC[C@H](N)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCCC[C@@H](C(=O)O)N