Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WPB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1
2 InChIKey InChI 1.06 HLLGQFADOTVZQN-LJQANCHMSA-N
3 SMILES ACDLabs 12.01 Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
4 SMILES CACTVS 3.385 Cn1cc(c2ccc(NC(=O)[CH](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)C(c4cccc(c4)F)O
6 Canonical SMILES CACTVS 3.385 Cn1cc(c2ccc(NC(=O)[C@H](O)c3cccc(F)c3)cc2C)c4c(N)ncnc14
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2cn(c3c2c(ncn3)N)C)NC(=O)[C@@H](c4cccc(c4)F)O