Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J3B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m1/s1
2 InChIKey InChI 1.03 IZWNURHHAQZXMJ-SNVBAGLBSA-N
3 SMILES CACTVS 3.385 NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O
5 Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(NC(=O)[C@@H]2CCCNC2=O)cc1
6 Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(/c1ccc(cc1)NC(=O)[C@@H]2CCCNC2=O)\N