Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LEY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H16FN3O/c1-9(2)13-16-8-12(18-13)14(19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)
2 InChIKey InChI 1.03 TURNDZZBBPNUCW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n2c(C(NCc1ccc(cc1)F)=O)cnc2C(C)C
4 SMILES CACTVS 3.385 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2
5 SMILES OpenEye OEToolkits 2.0.6 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F
6 Canonical SMILES CACTVS 3.385 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F