Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AWF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1
2 InChIKey InChI 1.03 ZRJMPUZTCOUGJH-CYBMUJFWSA-N
3 SMILES ACDLabs 12.01 Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)C)cnc4N)C
4 SMILES CACTVS 3.385 C[CH](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4
5 SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F
6 Canonical SMILES CACTVS 3.385 C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F