Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0EO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C34H55N3O8/c1-22(2)18-27(32(42)43)36-31(41)21-29(39)26(20-24-14-10-7-11-15-24)35-30(40)17-16-28(38)25(19-23-12-8-6-9-13-23)37-33(44)45-34(3,4)5/h6,8-9,12-13,22,24-29,38-39H,7,10-11,14-21H2,1-5H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t25-,26-,27-,28-,29-/m0/s1
2 InChIKey InChI 1.03 UYUPAZNZXXOTIF-ZIUUJSQJSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(NC(=O)CC(O)C(NC(=O)CCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)CC2CCCCC2)CC(C)C
4 SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)NC(=O)CC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 CC(C)CC(C(=O)O)NC(=O)CC(C(CC1CCCCC1)NC(=O)CCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
6 Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)CC[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O