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




benzene fused to aliphatic ring benzene fused to aromatic ring benzene fused to partially reduced aromatic ring

benzene fused to partially reduced aromatic ring



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 9950 266    
any polar X-H (X= N,O or S) 1543 73  
* 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 4992 134  
methylene 1997 41  
methyl 1997 50  
any aromatic C-H 4992 38  
substituted aromatic carbon 2496 7  
phenyl 1426 18  
* 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 395 21  
any uncharged NH 253 *  
any cationic NH 5 *  
aromatic cationic N-H 6 *  
amide NH 79 12  
uncharged C(sp2)/C(ar)-NH2 38 *  
cationic RNH3        
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 1148 52  
alcohol OH 683    
phenol OH 108 18  
water 130 34  
* 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 718    
cyano 519    
pyramidal R3N 39 *  
uncharged planar R3N 165    
cationic planar R3N 8    
any terminal O 2667 30  
any C=O 1757 30  
amide C=O 212 15  
ester C=O 462    
carboxylate 14 1  
aliphatic ether 245    
linking O in esters 205    
aromatic O 21    
sulfoxide/sulfone O 118    
nitro 177 *  
* 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 556 3  
any C=S 67    
aliphatic thioether 69 3  
aromatic S 135    
* 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 1292    
any C-Cl 1229    
any C-Br 248    
any C-I 68    
chloride ion 53    
bromide ion 26    
iodide ion 14    
* 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 2    
sodium ion 2    
potassium ion 4    
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 12 1  
imidazole * 1    
guanidinium * 8    
* 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