Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : YF2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)
2 InChIKey InChI 1.03 LMLIBNUOIWAJFC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CC(n1ccc2c1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)(c5ccccn5)c6ncccc6
4 SMILES CACTVS 3.385 CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56
5 SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C
6 Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C