Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PLK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1
2 InChIKey InChI 1.03 YMKBKDGGJWGJOL-GFCCVEGCSA-N
3 SMILES ACDLabs 12.01 O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C
4 SMILES CACTVS 3.370 CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O
6 Canonical SMILES CACTVS 3.370 CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O