Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0T3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
2 InChIKey InChI 1.03 CLPFFLWZZBQMAO-CQSZACIVSA-N
3 SMILES ACDLabs 12.01 N#Cc1ccc(cc1)C3n2cncc2CCC3
4 SMILES CACTVS 3.370 N#Cc1ccc(cc1)[CH]2CCCc3cncn23
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#N)C2CCCc3n2cnc3
6 Canonical SMILES CACTVS 3.370 N#Cc1ccc(cc1)[C@H]2CCCc3cncn23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C#N)[C@H]2CCCc3n2cnc3