Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : D66    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1
2 InChIKey InChI 1.03 CIXFVWODUHVKQG-ILXRZTDVSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(NC(=O)C(O)C(N)Cc1ccc(OC)cc1)CC(C)C
4 SMILES CACTVS 3.370 COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C)C(O)=O)cc1
5 SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)OC)N)O
6 Canonical SMILES CACTVS 3.370 COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OC)N)O