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 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 9987 2289    
any polar X-H (X= N,O or S) 4993 516  
* 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 933  
methylene 1997 294  
methyl 1997 354  
any aromatic C-H 4971 319  
substituted aromatic carbon 2496 47  
phenyl 1426 114  
* 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 4361 207  
any uncharged NH 2140 *  
any cationic NH 684 *  
aromatic cationic N-H 356 *  
amide NH 533 68  
uncharged C(sp2)/C(ar)-NH2 305 *  
cationic RNH3 39 7  
cationic R3NH 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

O-H
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any OH 4993 297  
alcohol OH 1399 26  
phenol OH 2668 44  
water 1440 227  
* 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 3329 11  
cyano 3329    
pyramidal R3N 169 *  
uncharged planar R3N 1541    
cationic planar R3N 279    
any terminal O 4993 340  
any C=O 4993 340  
amide C=O 1036 149  
ester C=O 1982    
carboxylate 656 63  
aliphatic ether 1330    
linking O in esters 1473    
aromatic O 554    
sulfoxide/sulfone O 598    
nitro 2087 *  
* 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 5462 72  
any C=S 865    
aliphatic thioether 163 55  
aromatic S 925    
* 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 4993    
any C-Cl 4993    
any C-Br 1935    
any C-I 559    
chloride ion 546    
bromide ion 331    
iodide ion 190    
* 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 7    
sodium ion 40    
potassium ion 15    
rubidium ion 21    
cesuim ion 23    
* 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 80 48  
imidazole * 41    
guanidinium * 48    
* 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