Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7VV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H24FN3O/c1-11(2)17-16-7-4-12(10-22(16)18(20)21-17)8-13-9-14(23-3)5-6-15(13)19/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,20,21)/t12-/m0/s1
2 InChIKey InChI 1.03 XJHGXEWMRNPZQE-LBPRGKRZSA-N
3 SMILES ACDLabs 12.01 c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c(c3)F)OC
4 SMILES CACTVS 3.385 COc1ccc(F)c(C[CH]2CCc3n(C2)c(N)nc3C(C)C)c1
5 SMILES OpenEye OEToolkits 2.0.6 CC(C)c1c2n(c(n1)N)CC(CC2)Cc3cc(ccc3F)OC
6 Canonical SMILES CACTVS 3.385 COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)C)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1c2n(c(n1)N)C[C@@H](CC2)Cc3cc(ccc3F)OC