Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2D3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)
2 InChIKey InChI 1.03 ATKIWUMRVKGZOO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OC)c2c(nnc2c1oncc1)C
4 SMILES CACTVS 3.370 COC(=O)c1c(C)[nH]nc1c2oncc2
5 SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(n[nH]1)c2ccno2)C(=O)OC
6 Canonical SMILES CACTVS 3.370 COC(=O)c1c(C)[nH]nc1c2oncc2
7 Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(n[nH]1)c2ccno2)C(=O)OC