Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4BZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)
2 InChIKey InChI 1.03 WHMKAFNJMLEDSN-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 OCc1ccc(C(=[N@H])N)cc1
4 SMILES CACTVS 3.341 NC(=N)c1ccc(CO)cc1
5 SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)CO)N
6 Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(CO)cc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc(cc1)CO)/N