Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DQT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H27NO7/c1-13-4-8-15(9-5-13)21(27)24-18-19(26)17(12-25)30-23(29-3)20(18)31-22(28)16-10-6-14(2)7-11-16/h4-11,17-20,23,25-26H,12H2,1-3H3,(H,24,27)/t17-,18+,19+,20+,23-/m1/s1
2 InChIKey InChI 1.03 JAFWXWFXUIGQMJ-YCNIMBIBSA-N
3 SMILES ACDLabs 12.01 O=C(c1ccc(cc1)C)NC3C(O)C(OC(OC)C3OC(=O)c2ccc(cc2)C)CO
4 SMILES CACTVS 3.370 CO[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1OC(=O)c3ccc(C)cc3
5 SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OC(=O)c3ccc(cc3)C)OC)CO)O
6 Canonical SMILES CACTVS 3.370 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c3ccc(C)cc3
7 Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3)C)OC)CO)O