Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LT3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1
2 InChIKey InChI 1.03 HHIJEPNAHYLKPE-RNSXUZJQSA-N
3 SMILES ACDLabs 10.04 FC(F)(F)c1cccc2c1C3CCC2C3N
4 SMILES CACTVS 3.341 N[CH]1[CH]2CC[CH]1c3c2cccc3C(F)(F)F
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)C(F)(F)F)C3CCC2C3N
6 Canonical SMILES CACTVS 3.341 N[C@H]1[C@H]2CC[C@@H]1c3c2cccc3C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(c(c1)C(F)(F)F)[C@H]3CC[C@@H]2[C@@H]3N