Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K5M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H21NO5S/c1-24(21,22)13-5-2-4-12(10-13)23-7-3-6-16(19)18-15-9-11-8-14(11)17(15)20/h2,4-5,10-11,14-15H,3,6-9H2,1H3,(H,18,19)/t11-,14-,15-/m0/s1
2 InChIKey InChI 1.03 MNLBJMNPVMBTLW-CQDKDKBSSA-N
3 SMILES ACDLabs 12.01 c3(OCCCC(NC2CC1CC1C2=O)=O)cccc(c3)S(C)(=O)=O
4 SMILES CACTVS 3.385 C[S](=O)(=O)c1cccc(OCCCC(=O)N[CH]2C[CH]3C[CH]3C2=O)c1
5 SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2=O
6 Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2=O)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2=O