Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XKV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C4H10N2O/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)
2 InChIKey InChI 1.03 HNNJFUDLLWOVKZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CCC(N)C(N)=O
4 SMILES CACTVS 3.385 CC[CH](N)C(N)=O
5 SMILES OpenEye OEToolkits 2.0.7 CCC(C(=O)N)N
6 Canonical SMILES CACTVS 3.385 CC[C@H](N)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](C(=O)N)N