Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AI8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C12H16N4O/c1-8(9-3-5-17-6-9)16-12-10-2-4-13-11(10)14-7-15-12/h2,4,7-9H,3,5-6H2,1H3,(H2,13,14,15,16)/t8-,9+/m1/s1
2 InChIKey InChI 1.06 ZNTSCEDVMSQTAB-BDAKNGLRSA-N
3 SMILES ACDLabs 12.01 CC(Nc1ncnc2[NH]ccc12)C1CCOC1
4 SMILES CACTVS 3.385 C[CH](Nc1ncnc2[nH]ccc12)[CH]3CCOC3
5 SMILES OpenEye OEToolkits 2.0.7 CC(C1CCOC1)Nc2c3cc[nH]c3ncn2
6 Canonical SMILES CACTVS 3.385 C[C@@H](Nc1ncnc2[nH]ccc12)[C@@H]3CCOC3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@@H]1CCOC1)Nc2c3cc[nH]c3ncn2