Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EB4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1
2 InChIKey InChI 1.03 SERBHKJMVBATSJ-BZSNNMDCSA-N
3 SMILES ACDLabs 10.04 O=C2OCC(C(=O)OCC(C(=O)OCC2NC(=O)c1cccc(O)c1O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O
4 SMILES CACTVS 3.341 Oc1cccc(C(=O)N[CH]2COC(=O)[CH](COC(=O)[CH](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)O)C(=O)NC2COC(=O)C(COC(=O)C(COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O
6 Canonical SMILES CACTVS 3.341 Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(O)c3O)NC(=O)c4cccc(O)c4O)c1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c3cccc(c3O)O)NC(=O)c4cccc(c4O)O