Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1IGX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C14H15N5/c1-11-16-17-14-8-7-13(18-19(11)14)15-10-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,15,18)
2 InChIKey InChI 1.06 PVZFGNSODNZOQM-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Cc1nnc2ccc(NCCc3ccccc3)nn12
4 SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1nc(cc2)NCCc3ccccc3
5 Canonical SMILES CACTVS 3.385 Cc1nnc2ccc(NCCc3ccccc3)nn12
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1nc(cc2)NCCc3ccccc3