Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9LO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H12N6O4/c13-8-7(9(19)18-11(14)17-8)16-12(22)15-6-3-1-5(2-4-6)10(20)21/h1-4H,(H,20,21)(H2,15,16,22)(H5,13,14,17,18,19)
2 InChIKey InChI 1.03 PYZLZAMQAFSOFT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C(N=C(N)N2)N
4 SMILES CACTVS 3.385 NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(=O)N1)N
5 SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
6 Canonical SMILES CACTVS 3.385 NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(=O)N1)N
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N