Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HPA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
2 InChIKey InChI 1.03 FDGQSTZJBFJUBT-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C1c2c(N=CN1)ncn2
4 SMILES CACTVS 3.341 O=C1NC=Nc2nc[nH]c12
5 SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)N=CNC2=O
6 Canonical SMILES CACTVS 3.341 O=C1NC=Nc2nc[nH]c12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH]c2c(n1)N=CNC2=O