Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 0GS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H24BrF3N2O3S/c1-21(24,25)15-4-2-3-12(6-15)9-27-18-11-31(29,30)10-14(20(18)28)5-13-7-16(22)19(26)17(23)8-13/h2-4,6-8,14,18,20,27-28H,5,9-11,26H2,1H3/t14-,18+,20+/m1/s1
2 InChIKey InChI 1.03 QBRKIXCNLLQOPH-WNYOCNMUSA-N
3 SMILES ACDLabs 12.01 O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(F)(F)C)C2)Cc3cc(F)c(N)c(Br)c3
4 SMILES CACTVS 3.370 CC(F)(F)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c(N)c(Br)c3)[CH]2O)c1
5 SMILES OpenEye OEToolkits 1.7.6 CC(c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc(c(c(c3)Br)N)F)(F)F
6 Canonical SMILES CACTVS 3.370 CC(F)(F)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)Br)N)F)(F)F