Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : N45    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
2 InChIKey InChI 1.03 HKTBYUWLRDZAJK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C3C1=C(C)C=C(C(N1C2(CCCCC2)N3)=O)Nc4ncnc(c4)N
4 SMILES CACTVS 3.385 CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
5 SMILES OpenEye OEToolkits 2.0.6 CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3
6 Canonical SMILES CACTVS 3.385 CC1=C2N(C(=O)C(=C1)Nc3cc(N)ncn3)C4(CCCCC4)NC2=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C2C(=O)NC3(N2C(=O)C(=C1)Nc4cc(ncn4)N)CCCCC3