Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CEL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
2 InChIKey InChI 1.03 RZEKVGVHFLEQIL-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N
4 SMILES CACTVS 3.341 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
6 Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)[S](N)(=O)=O)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F