Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ZSG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H22N8O/c1-21(2)6-5-17-14(24)12-9-11-10-22(7-8-23(11)20-12)13-3-4-18-15(16)19-13/h3-4,9H,5-8,10H2,1-2H3,(H,17,24)(H2,16,18,19)
2 InChIKey InChI 1.03 SOQWCHRGAQNWSN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CN(C)CCNC(=O)c1cc2CN(CCn2n1)c1ccnc(N)n1
4 SMILES CACTVS 3.385 CN(C)CCNC(=O)c1cc2CN(CCn2n1)c3ccnc(N)n3
5 SMILES OpenEye OEToolkits 2.0.7 CN(C)CCNC(=O)c1cc2n(n1)CCN(C2)c3ccnc(n3)N
6 Canonical SMILES CACTVS 3.385 CN(C)CCNC(=O)c1cc2CN(CCn2n1)c3ccnc(N)n3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCNC(=O)c1cc2n(n1)CCN(C2)c3ccnc(n3)N