Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : RJS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C15H11BrFN3O3S/c16-12-5-4-10(7-13(12)17)9-24(22,23)19-15(21)11-8-18-20-6-2-1-3-14(11)20/h1-8H,9H2,(H,19,21)
2 InChIKey InChI 1.06 LSGXMSZZZZALLZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Brc1ccc(cc1F)CS(=O)(=O)NC(=O)c1cnn2ccccc12
4 SMILES CACTVS 3.385 Fc1cc(C[S](=O)(=O)NC(=O)c2cnn3ccccc23)ccc1Br
5 SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)c(cn2)C(=O)NS(=O)(=O)Cc3ccc(c(c3)F)Br
6 Canonical SMILES CACTVS 3.385 Fc1cc(C[S](=O)(=O)NC(=O)c2cnn3ccccc23)ccc1Br
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccn2c(c1)c(cn2)C(=O)NS(=O)(=O)Cc3ccc(c(c3)F)Br