Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8UL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H26FN5O3/c1-12(2)23(18(11-25)20(26)32-21-19(23)13(3)27-28-21)15-8-16(24)10-17(9-15)29-6-4-14(5-7-29)22(30)31/h8-10,12,14H,4-7,26H2,1-3H3,(H,27,28)(H,30,31)/t23-/m0/s1
2 InChIKey InChI 1.03 JPUKBKCOTBHVDC-QHCPKHFHSA-N
3 SMILES CACTVS 3.385 CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
4 SMILES OpenEye OEToolkits 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N
5 Canonical SMILES CACTVS 3.385 CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N