Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 12R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H10N6/c1-2-4-8(5-3-1)15-17-11-9-6-14-16-10(9)12-7-13-11/h1-7,15H,(H2,12,13,14,16,17)
2 InChIKey InChI 1.03 TUVLUZBAHCXFSC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c3c(c(nc1)NNc2ccccc2)cnn3
4 SMILES CACTVS 3.370 N(Nc1ncnc2[nH]ncc12)c3ccccc3
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NNc2c3cn[nH]c3ncn2
6 Canonical SMILES CACTVS 3.370 N(Nc1ncnc2[nH]ncc12)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NNc2c3cn[nH]c3ncn2