Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : O2F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,15-/m1/s1
2 InChIKey InChI 1.06 UUIYVKJXUXGPKB-UUDPXGIYSA-N
3 SMILES CACTVS 3.385 C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
4 SMILES OpenEye OEToolkits 3.1.0.0 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)N(C)C
5 Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@@H]1C)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 3.1.0.0 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)N(C)C