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




acetonitrile

acetonitrile



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 9870 *    
any polar X-H (X= N,O or S) 4996 *  
* 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 4955 *  
methylene 1977 *  
methyl 1998 *  
any aromatic C-H 4967 *  
substituted aromatic carbon 2489 *  
phenyl 1419 *  
* 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 4851 *  
any uncharged NH 2123 *  
any cationic NH 446 *  
aromatic cationic N-H 125 *  
amide NH 384 *  
uncharged C(sp2)/C(ar)-NH2 224 *  
cationic RNH3 65 *  
cationic R3NH 37 *  
* 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 4973 *  
alcohol OH 741 *  
phenol OH 1045 *  
water 1052 *  
* 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 2989 *  
cyano 3296 *  
pyramidal R3N 95 *  
uncharged planar R3N 1364 *  
cationic planar R3N 356 *  
any terminal O 4996 *  
any C=O 4996 *  
amide C=O 631 *  
ester C=O 806 *  
carboxylate 136 *  
aliphatic ether 970 *  
linking O in esters 349 *  
aromatic O 125 *  
sulfoxide/sulfone O 106 *  
nitro 1122 *  
* 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 5161 *  
any C=S 721 *  
aliphatic thioether 47 *  
aromatic S 365 *  
* 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 4986 *  
any C-Cl 1556 *  
any C-Br 635 *  
any C-I 146 *  
chloride ion 496 *  
bromide ion 224 *  
iodide ion 429 *  
* 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 33 *  
potassium ion 72 *  
rubidium ion   *    
cesuim ion 10 *  
* 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 184 *  
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