Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AF1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8?,9+,10+,11+,12-,13-/m1/s1
2 InChIKey InChI 1.03 RBZIIHWPZWOIDU-MKXIPYFISA-N
3 SMILES ACDLabs 10.04 OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C
4 SMILES CACTVS 3.341 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O
5 SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO
6 Canonical SMILES CACTVS 3.341 C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO