Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5YE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3
2 InChIKey InChI 1.03 MKBFOAQLSFHEGN-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
4 SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F
5 Canonical SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4
6 Canonical SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F