Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0UF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)
2 InChIKey InChI 1.03 SKDUSRXOWAXOCO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(O)CCCN1c3ccccc3O/C1=C\C=C\C=C2\C(=O)N(C(=S)N(C2=O)CCCC)CCCC
4 SMILES CACTVS 3.370 CCCCN1C(=O)C(=CC=CC=C2Oc3ccccc3N2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S
5 SMILES OpenEye OEToolkits 1.7.6 CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC
6 Canonical SMILES CACTVS 3.370 CCCCN1C(=O)C(=C/C=C\C=C/2Oc3ccccc3N/2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC