Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TVK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H27Cl2FN2O4/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-34)9-10-27)33(25(22)35)14-21-8-7-20(30)13-32-21/h3-8,11-13,34,36H,9-10,14-16H2,1-2H3/t28-/m1/s1
2 InChIKey InChI 1.03 WLOCTJJGJPSXJZ-MUUNZHRXSA-N
3 SMILES CACTVS 3.385 CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
4 SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)CO)O
5 Canonical SMILES CACTVS 3.385 CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)CO)O