Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FWA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H32ClFN6/c1-17-8-19(9-18(2)23(17)28)12-34-22-11-20(27)10-21(32-6-4-31(3)5-7-32)24(22)30-25(34)33-15-26(16-33)13-29-14-26/h8-11,29H,4-7,12-16H2,1-3H3
2 InChIKey InChI 1.03 JWZAQUXBYYOGFA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N1(CCN(CC1)C)c2cc(Cl)cc6c2nc(N3CC4(C3)CNC4)n6Cc5cc(C)c(c(C)c5)F
4 SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)C)Cl
6 Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)C)Cl