Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ANI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
2 InChIKey InChI 1.03 ODGIMMLDVSWADK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1ccc(N)cc1
4 SMILES CACTVS 3.370 Nc1ccc(cc1)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(F)(F)F)N
6 Canonical SMILES CACTVS 3.370 Nc1ccc(cc1)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1C(F)(F)F)N