Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : B0R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H17F2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)16(25)21-9-7-10-15(20-8-9)22-23-17(10)28-2/h4-5,7-8,24H,3,6H2,1-2H3,(H,21,25)(H,20,22,23)
2 InChIKey InChI 1.03 PFHJLTOLXWXCJH-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)nnc3nc2)CCC
4 SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F
5 SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)F
6 Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc3c([nH]nc3nc2)OC)F