Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KZ3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C24H26FNO5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)11-26(18)24-23(30)22(29)21(28)19(12-27)31-24/h1-7,11,15,19,21-24,27-30H,8-10,12H2/t19-,21-,22+,23-,24-/m1/s1
2 InChIKey InChI 1.06 PXRGAWZIQZMHTH-PFKOEMKTSA-N
3 SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)cccc25
4 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)F)c(cn2C3C(C(C(C(O3)CO)O)O)O)Cc4ccc(cc4)C5CC5
5 Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)cccc25
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)F)c(cn2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cc4ccc(cc4)C5CC5