Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KMM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H24F3N3/c1-12-9-14(24-17(23)10-12)6-7-15-18(21)13(5-4-8-25(2)3)11-16(20)19(15)22/h9-11H,4-8H2,1-3H3,(H2,23,24)
2 InChIKey InChI 1.03 ZAJCMGYRPZNQGR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2(CCc1cc(C)cc(n1)N)c(c(CCCN(C)C)cc(c2F)F)F
4 SMILES CACTVS 3.385 CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)CCCN(C)C)F
6 Canonical SMILES CACTVS 3.385 CN(C)CCCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1F
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2c(c(cc(c2F)F)CCCN(C)C)F