Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KNV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H25F2N3/c1-13-9-16(24-19(23)10-13)5-4-15-11-14(12-18(21)20(15)22)3-6-17-7-8-25(17)2/h9-12,17H,3-8H2,1-2H3,(H2,23,24)/t17-/m0/s1
2 InChIKey InChI 1.03 STGWAFUVRUKRNW-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 c2(CCc1cc(cc(n1)N)C)c(F)c(F)cc(c2)CCC3CCN3C
4 SMILES CACTVS 3.385 CN1CC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCN3C
6 Canonical SMILES CACTVS 3.385 CN1CC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCN3C