Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 26Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H25NO6/c1-10(2)12-6-3-11(4-7-12)5-8-14(21)19-18-17(24)16(23)15(22)13(9-20)25-18/h3-8,10,13,15-18,20,22-24H,9H2,1-2H3,(H,19,21)/b8-5+/t13-,15-,16+,17-,18-/m1/s1
2 InChIKey InChI 1.03 OPYZIUIJGFRFFX-AWRGUQPNSA-N
3 SMILES ACDLabs 12.01 O=C(NC1OC(C(O)C(O)C1O)CO)\C=C\c2ccc(cc2)C(C)C
4 SMILES CACTVS 3.385 CC(C)c1ccc(C=CC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)c1ccc(cc1)C=CC(=O)NC2C(C(C(C(O2)CO)O)O)O
6 Canonical SMILES CACTVS 3.385 CC(C)c1ccc(/C=C/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)c1ccc(cc1)/C=C/C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O