Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : F7D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H15F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1
2 InChIKey InChI 1.03 KDZIESJUFYBJGD-LLVKDONJSA-N
3 SMILES ACDLabs 12.01 c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F
4 SMILES CACTVS 3.385 C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O
5 SMILES OpenEye OEToolkits 2.0.6 CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C
6 Canonical SMILES CACTVS 3.385 C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#C)C1=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)CC#C