Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : O25    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H22F3N5O2S/c1-2-23-7-10-8-26(25-15(10)18(19,20)21)9-13(27)24-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8,23H,2-7,9H2,1H3,(H2,22,28)(H,24,27)
2 InChIKey InChI 1.03 MEANENDBNRVQSP-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
4 SMILES CACTVS 3.370 CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.0 CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
6 Canonical SMILES CACTVS 3.370 CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N