Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3TX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H
2 InChIKey InChI 1.03 QSDNOMVFORBNKO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4
4 SMILES CACTVS 3.385 Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O
6 Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O