Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : E3H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
2 InChIKey InChI 1.03 HJDBFGUURXLNGK-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
4 SMILES OpenEye OEToolkits 2.0.6 CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C
5 Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1C(=O)C(=C(O1)C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)C(=O)C