Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : PW7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11)
2 InChIKey InChI 1.03 NKOTXYPTXKUCDL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Nc1nc(ccn1)C(F)(F)F
4 SMILES CACTVS 3.385 Nc1nccc(n1)C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.6 c1cnc(nc1C(F)(F)F)N
6 Canonical SMILES CACTVS 3.385 Nc1nccc(n1)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnc(nc1C(F)(F)F)N