Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2DS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12+/m1/s1
2 InChIKey InChI 1.03 KLXJDVFEFZPIMN-NEPJUHHUSA-N
3 SMILES ACDLabs 11.02 O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)CO
4 SMILES CACTVS 3.352 OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O
6 Canonical SMILES CACTVS 3.352 OC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(c(c1)O)O)C(=O)N[C@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O