Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3RC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)
2 InChIKey InChI 1.03 ZTBIRAQXLAIYLL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4
4 SMILES CACTVS 3.370 C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4
6 Canonical SMILES CACTVS 3.370 C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4