Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0VN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)
2 InChIKey InChI 1.03 BQPYYTDDPDJCGA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2
4 SMILES CACTVS 3.370 CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N
6 Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N