Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7KX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H14N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)
2 InChIKey InChI 1.03 KBXLCIHWXYBYSJ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2cnc(c1cccc(c1)NC(CC)=O)c3c2ncc3
4 SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
5 SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2
6 Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2