Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 03K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
2 InChIKey InChI 1.03 HGEJNHUGVPFHIF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
4 SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
5 SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3
6 Canonical SMILES CACTVS 3.370 NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3