Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QJJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1
2 InChIKey InChI 1.03 OWWIYTVWTQBRDL-FGAILIKWSA-N
3 SMILES ACDLabs 12.01 C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F
4 SMILES CACTVS 3.385 NC1=N[C]2(COC[CH]2CS1)[CH]3C[CH]3NC(=O)c4ccc(F)cn4
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1F)C(=O)NC2CC2C34COCC3CSC(=N4)N
6 Canonical SMILES CACTVS 3.385 NC1=N[C@]2(COC[C@H]2CS1)[C@H]3C[C@@H]3NC(=O)c4ccc(F)cn4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ncc1F)C(=O)N[C@H]2C[C@@H]2[C@]34COC[C@H]3CSC(=N4)N