Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SHX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H18ClN5O/c1-12-16(20)19(25-18(23-12)14-9-5-6-10-22-14)24-15(17(21)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,21,26)(H,23,24,25)/t15-/m1/s1
2 InChIKey InChI 1.03 SELSGPMCFPHSDG-OAHLLOKOSA-N
3 SMILES ACDLabs 12.01 O=C(N)C(Nc1nc(nc(c1Cl)C)c2ncccc2)Cc3ccccc3
4 SMILES CACTVS 3.370 Cc1nc(nc(N[CH](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)c2ccccn2)NC(Cc3ccccc3)C(=O)N)Cl
6 Canonical SMILES CACTVS 3.370 Cc1nc(nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)c2ccccn2)N[C@H](Cc3ccccc3)C(=O)N)Cl