Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AJK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C16H18N6/c1-11-2-6-17-14(21-11)12-4-8-22(9-5-12)16-13-3-7-18-15(13)19-10-20-16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19,20)
2 InChIKey InChI 1.06 VTUREHAHVQEMJU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Cc1nc(ncc1)C1CCN(CC1)c1ncnc2[NH]ccc12
4 SMILES CACTVS 3.385 Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3
6 Canonical SMILES CACTVS 3.385 Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3