Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 954    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18FN7OS2/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1
2 InChIKey InChI 1.03 RVOBSBJZKQOYEK-VOJFVSQTSA-N
3 SMILES ACDLabs 12.01 Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C)C(=[N@H])NC2(C3)c4sc(cc4)C#N
4 SMILES CACTVS 3.385 CSc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N
5 SMILES OpenEye OEToolkits 2.0.4 Cc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)SC)F
6 Canonical SMILES CACTVS 3.385 CSc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N
7 Canonical SMILES OpenEye OEToolkits 2.0.4 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)SC)F)C)c4ccc(s4)C#N