Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3X3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2
2 InChIKey InChI 1.03 SEBHGPQMDPTLAQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O(c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4
4 SMILES CACTVS 3.385 C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4
6 Canonical SMILES CACTVS 3.385 C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4