Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : W69    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H26FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,4-8H2,1-3H3,(H2,21,22)
2 InChIKey InChI 1.03 QAFLXFWRGFNYKW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1cc(cc(c1)CCCN(C)C)CCc2cc(cc(n2)N)C
4 SMILES CACTVS 3.385 CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCN(C)C
6 Canonical SMILES CACTVS 3.385 CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCN(C)C