Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K9A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22N8/c1-13-22-10-15(11-23-13)14-3-2-4-16(9-14)26-5-7-27(8-6-26)17-12-24-19(21)25-18(17)20/h2-4,9-12H,5-8H2,1H3,(H4,20,21,24,25)
2 InChIKey InChI 1.03 NLZHOJOCWCLWFT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Nc1ncc(c(n1)N)N2CCN(CC2)c3cc(ccc3)c4cnc(nc4)C
4 SMILES CACTVS 3.385 Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
5 SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N
6 Canonical SMILES CACTVS 3.385 Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(N)nc4N
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ncc(cn1)c2cccc(c2)N3CCN(CC3)c4cnc(nc4N)N