Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BBW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H9N3/c1-6-2-3-7-8(4-6)11-5-12-9(7)10/h2-5H,1H3,(H2,10,11,12)
2 InChIKey InChI 1.03 PTMKZYCUJHQJBN-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Cc1ccc2c(N)ncnc2c1
4 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)ncnc2N
5 Canonical SMILES CACTVS 3.385 Cc1ccc2c(N)ncnc2c1
6 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)ncnc2N