Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0TA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H18N6O/c1-9-12-6-13(10-7-18-19-8-10)15(23)22(11-4-2-3-5-11)14(12)21-16(17)20-9/h6-8,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21)
2 InChIKey InChI 1.03 VMGMCPMGGFUNMP-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2N(c1nc(nc(c1C=C2c3cnnc3)C)N)C4CCCC4
4 SMILES CACTVS 3.370 Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C4CCCC4
6 Canonical SMILES CACTVS 3.370 Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C4CCCC4