Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3O1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H24N2O5S/c1-15(2,3)22-14(18)17-10-4-5-11-21-12-6-8-13(9-7-12)23(16,19)20/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)(H2,16,19,20)
2 InChIKey InChI 1.03 ULDQAZFJSXNRJO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(OCCCCNC(=O)OC(C)(C)C)cc1
4 SMILES CACTVS 3.385 CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(=O)=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)[S](N)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OC(=O)NCCCCOc1ccc(cc1)S(=O)(=O)N