CCDC

   IsoStar 2023.3

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


Home

Ligand
   Terminal
     C,H only
    N,C,H only
    O,C,H only
    N,O,C,H only
    Si-containing
    P-containing
    S-containing
    Se-containing
    Halo-containing

  Acyclic links
     C,H only
    N,C,H only
    O,C,H only
    N,O,C,H only
    P-containing
    S-containing
    Se-containing

  Ring systems
     Phenyls
    C,H only
    N,C,H only
    O,C,H only
    N,O,C,H only
    S-containing
    Nucleic acid
    bases

  Solvates, etc.
     Inorganic
    Organic

Protein
     Terminal
    Links
    Ring systems

Custom Plots




cyclobutane

cyclobutane



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 9938 197    
any polar X-H (X= N,O or S) 736 59  
* 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 4993 80  
methylene 1737 18  
methyl 815 38  
any aromatic C-H 2517 36  
substituted aromatic carbon 284 2  
phenyl 505 11  
* 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 271 12  
any uncharged NH 102 *  
any cationic NH 87 *  
aromatic cationic N-H 12 *  
amide NH 65 7  
uncharged C(sp2)/C(ar)-NH2 7 *  
cationic RNH3 25 2  
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 465 47  
alcohol OH 98 3  
phenol OH 32 4  
water 97 40  
* 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 244    
cyano 72    
pyramidal R3N 3 *  
uncharged planar R3N 21    
cationic planar R3N        
any terminal O 1075 41  
any C=O 800 41  
amide C=O 170 19  
ester C=O 144    
carboxylate 79 11  
aliphatic ether 10    
linking O in esters 61    
aromatic O 22    
sulfoxide/sulfone O 43    
nitro 115 *  
* 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 115 1  
any C=S 18    
aliphatic thioether 3 1  
aromatic S 28    
* 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 216    
any C-Cl 155    
any C-Br 93    
any C-I 16    
chloride ion 38    
bromide ion 11    
iodide ion 12    
* 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 1    
potassium ion 1    
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 13 7  
imidazole *      
guanidinium *      
* 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