Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1KO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H19ClN6O/c19-12-5-3-11(4-6-12)15-10-25-17(24-15)14(9-22-18(25)16(20)26)23-13-2-1-7-21-8-13/h3-6,9-10,13,21,23H,1-2,7-8H2,(H2,20,26)/t13-/m0/s1
2 InChIKey InChI 1.03 VUQDZGWRLHHYTB-ZDUSSCGKSA-N
3 SMILES ACDLabs 12.01 Clc4ccc(c1nc2c(cnc(C(=O)N)n2c1)NC3CCCNC3)cc4
4 SMILES CACTVS 3.370 NC(=O)c1ncc(N[CH]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)NC4CCCNC4)Cl
6 Canonical SMILES CACTVS 3.370 NC(=O)c1ncc(N[C@H]2CCCNC2)c3nc(cn13)c4ccc(Cl)cc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2cn3c(n2)c(cnc3C(=O)N)N[C@H]4CCCNC4)Cl