Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 29N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3
2 InChIKey InChI 1.03 AEPJNZPJFYDQLM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
4 SMILES CACTVS 3.370 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
5 SMILES OpenEye OEToolkits 1.7.6 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
6 Canonical SMILES CACTVS 3.370 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC