Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1O    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H24N2O3S/c1-3-12-22-19-10-9-18(13-17(19)8-11-20(22)23)21-26(24,25)14-16-6-4-15(2)5-7-16/h4-7,9-10,13,21H,3,8,11-12,14H2,1-2H3
2 InChIKey InChI 1.03 IVHKSUMLZQXFPR-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc2c(c1)CCC(=O)N2CCC)Cc3ccc(cc3)C
4 SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
5 SMILES OpenEye OEToolkits 1.7.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C
6 Canonical SMILES CACTVS 3.385 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)cc3)ccc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(cc3)C