Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TEP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
2 InChIKey InChI 1.03 ZFXYFBGIUFBOJW-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C2N(c1ncnc1C(=O)N2C)C
4 SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc[nH]c2C1=O
5 SMILES OpenEye OEToolkits 1.5.0 CN1c2c([nH]cn2)C(=O)N(C1=O)C
6 Canonical SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc[nH]c2C1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c([nH]cn2)C(=O)N(C1=O)C