Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4K9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H16N2O3S/c17-22(20,21)14-9-7-13(8-10-14)16(19)18-11-3-5-12-4-1-2-6-15(12)18/h1-2,4,6-10H,3,5,11H2,(H2,17,20,21)
2 InChIKey InChI 1.03 UVLCSZMJFKEEJN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1cccc3c1N(C(c2ccc(S(=O)(=O)N)cc2)=O)CCC3
4 SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCc3ccccc23
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCCN2C(=O)c3ccc(cc3)S(=O)(=O)N
6 Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCc3ccccc23
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCCN2C(=O)c3ccc(cc3)S(=O)(=O)N