Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8QR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C4H8N2O/c5-3-1-2-6-4(3)7/h3H,1-2,5H2,(H,6,7)/t3-/m1/s1
2 InChIKey InChI 1.06 YNDAMDVOGKACTP-GSVOUGTGSA-N
3 SMILES CACTVS 3.385 N[CH]1CCNC1=O
4 SMILES OpenEye OEToolkits 2.0.7 C1CNC(=O)C1N
5 Canonical SMILES CACTVS 3.385 N[C@@H]1CCNC1=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C1CNC(=O)[C@@H]1N