Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 1SW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H17F4N5O3S/c27-18-7-6-16(11-20(18)33-24(37)32-15-3-1-2-14(10-15)26(28,29)30)38-21-9-8-19-22(17(21)12-31)39-25(34-19)35-23(36)13-4-5-13/h1-3,6-11,13H,4-5H2,(H2,32,33,37)(H,34,35,36)
2 InChIKey InChI 1.03 IIKOGUBERFKZGT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)NC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
4 SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F
6 Canonical SMILES CACTVS 3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Nc5cccc(c5)C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5)C(F)(F)F