CCDC

   IsoStar 2023.3

  Home Ligand Terminal Ligand Acyclic Links Ligand Ring Systems Ligand Solvates Protein Plots Custom Plots Help




aliphatic-aliphatic ketone aliphatic-aromatic ketone aromatic-aromatic ketone

aromatic-aromatic ketone



General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/halide| Alkali Metal| Amino acid

General
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any C,N,O,S or H 9991 194    
any polar X-H (X= N,O or S) 810 42  
* This search has not been done.

General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/halide| Alkali Metal| Amino acid

C,H only
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any alkyl C-H 3068 87  
methylene 247 32  
methyl 787 25  
any aromatic C-H 4995 30  
substituted aromatic carbon 806 9  
phenyl 1427 16  
* This search has not been done.

General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/halide| Alkali Metal| Amino acid

N-H
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any NH 235 22  
any uncharged NH 188 *  
any cationic NH 16 *  
aromatic cationic N-H 9 *  
amide NH 16 19  
uncharged C(sp2)/C(ar)-NH2 53 *  
cationic RNH3 3 1  
cationic R3NH   *    
* This search has not been done.

General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/halide| Alkali Metal| Amino acid

O-H
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any OH 575 17  
alcohol OH 20 1  
phenol OH 199 1  
water 114 15  
* This search has not been done.

General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/halide| Alkali Metal| Amino acid


Other N or O
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
aromatic or sp2 N 79    
cyano 46    
pyramidal R3N 1 *  
uncharged planar R3N 39    
cationic planar R3N 5    
any terminal O 730 14  
any C=O 666 14  
amide C=O 31 9  
ester C=O 42    
carboxylate 8 2  
aliphatic ether 1    
linking O in esters 27    
aromatic O 5    
sulfoxide/sulfone O 2    
nitro 76 *  
* This search has not been done.

General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/halide| Alkali Metal| Amino acid

Sulfur
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any S 29 3  
any C=S 14    
aliphatic thioether        
aromatic S 6    
* This search has not been done.

General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/halide| Alkali Metal| Amino acid

Halo/Halide
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any C-F 93    
any C-Cl 115    
any C-Br 44    
any C-I 29    
chloride ion 4    
bromide ion 2    
iodide ion 1    
* This search has not been done.

General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/Halide| Alkali Metal| Amino acid

Alkali Metal
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
lithium ion        
sodium ion        
potassium ion        
rubidium ion        
cesuim ion        
* This search has not been done.

General| C,H only| N-H| O-H| Other N or O| Sulfur| Halo/halide| Alkali Metal| Amino acid

Amino acid
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
CONH2 8 3  
imidazole * 18    
guanidinium * 2    
* This search has not been done.




Copyright © 2023 The Cambridge Crystallographic Data Centre
12 Union Road, Cambridge, CB2 1EZ, UK, +44 1223 336408
Registered in England No.2155347 Registered Charity No.800579