Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1QO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H14N4/c1-2-5-13(6-3-1)11-19-16-18-10-8-15(20-16)14-7-4-9-17-12-14/h1-10,12H,11H2,(H,18,19,20)
2 InChIKey InChI 1.03 JTYLHRZXSYVYMO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c(ccnc1NCc2ccccc2)c3cccnc3
4 SMILES CACTVS 3.370 C(Nc1nccc(n1)c2cccnc2)c3ccccc3
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNc2nccc(n2)c3cccnc3
6 Canonical SMILES CACTVS 3.370 C(Nc1nccc(n1)c2cccnc2)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CNc2nccc(n2)c3cccnc3