Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0ZA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H21ClN4O2/c1-21(2)12-14-11-15(22)8-9-16(14)18(25-21)23-17(19-24-20(27)28-26-19)10-13-6-4-3-5-7-13/h3-9,11,17H,10,12H2,1-2H3,(H,23,25)(H,24,26,27)/t17-/m0/s1
2 InChIKey InChI 1.03 XREOSEVJCQGCHE-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)ON2)Cc3ccccc3)cc4
4 SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)ON4
5 SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)ON4)Cl)C
6 Canonical SMILES CACTVS 3.370 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)ON4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)ON4)Cl)C