Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : X0A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H12ClN5O/c16-9-6-7-12(22)11(8-9)13-19-14(17)21-15(20-13)18-10-4-2-1-3-5-10/h1-8,22H,(H3,17,18,19,20,21)
2 InChIKey InChI 1.03 GLZDHSRHLCFCED-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3
4 SMILES CACTVS 3.370 Nc1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl
6 Canonical SMILES CACTVS 3.370 Nc1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl