Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DC0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H24N2O2/c1-11(2)8-13(16)10-17-14(15(18)19)9-12-6-4-3-5-7-12/h3-7,11,13-14,17H,8-10,16H2,1-2H3,(H,18,19)/t13-,14-/m0/s1
2 InChIKey InChI 1.03 ZTDJCNPVROYUSY-KBPBESRZSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(NCC(N)CC(C)C)Cc1ccccc1
4 SMILES CACTVS 3.370 CC(C)C[CH](N)CN[CH](Cc1ccccc1)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(CNC(Cc1ccccc1)C(=O)O)N
6 Canonical SMILES CACTVS 3.370 CC(C)C[C@H](N)CN[C@@H](Cc1ccccc1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)N