Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M0A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H25N5/c1-2-3-11-19-26-20-21(17-9-4-5-10-18(17)25-22(20)24)27(19)14-16-8-6-7-15(12-16)13-23/h4-10,12H,2-3,11,13-14,23H2,1H3,(H2,24,25)
2 InChIKey InChI 1.03 AKLBWCHTGHQPMA-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4
4 SMILES OpenEye OEToolkits 1.9.2 CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N
5 Canonical SMILES CACTVS 3.385 CCCCc1nc2c(N)nc3ccccc3c2n1Cc4cccc(CN)c4
6 Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCc1nc2c(n1Cc3cccc(c3)CN)c4ccccc4nc2N