CCDC

   IsoStar 2023.3

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




prolyl (P); down conformer prolyl (P); up conformer

prolyl (P); down conformer



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 8387 9973    
any polar X-H (X= N,O or S) 409 3327  
* 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 3692 2748  
methylene 668 398  
methyl 766 520  
any aromatic C-H 971 1210  
substituted aromatic carbon 130 509  
phenyl 246 163  
* 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 259 577  
any uncharged NH 235 *  
any cationic NH 10 *  
aromatic cationic N-H   *    
amide NH 170 68  
uncharged C(sp2)/C(ar)-NH2 28 *  
cationic RNH3 2 13  
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 150 2728  
alcohol OH 26 849  
phenol OH 4 57  
water 60 1822  
* 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 8 478  
cyano 20 3  
pyramidal R3N 2 *  
uncharged planar R3N 33 52  
cationic planar R3N   5    
any terminal O 758 933  
any C=O 813 933  
amide C=O 352 221  
ester C=O 100 14  
carboxylate 10 200  
aliphatic ether 19    
linking O in esters 42 5  
aromatic O   3    
sulfoxide/sulfone O 1    
nitro 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

Sulfur
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
any S 42 119  
any C=S 12 5  
aliphatic thioether 5 30  
aromatic S 13 24  
* 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 87 51  
any C-Cl 53 25  
any C-Br 17 8  
any C-I 2 2  
chloride ion 4    
bromide ion        
iodide 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

Alkali Metal
 Links to statistical data  Links to theoretical energy data
Contact Group CSD PDB Stats Theory
lithium ion        
sodium ion   80    
potassium ion   16    
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 45 182  
imidazole * 7    
guanidinium * 47    
* 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