IsoStar 2023.3

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


sulfonamide (monosubstituted), charged	sulfonamide (monosubstituted), uncharged; planar N	sulfonamide (monosubstituted), uncharged; pyramidal N

sulfonamide (monosubstituted), uncharged; planar N

(PDB scatterplots for all the above groups are identical, because the groups are indistinguishable in protein crystal structures; More Information)

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			9992	2604
any polar X-H (X= N,O or S)			3232	1223

* 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			4996	1074
methylene			1291	362
methyl			1992	156
any aromatic C-H			4994	190
substituted aromatic carbon			550	6
phenyl			1389	61

* 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			2473	564
any uncharged NH			742	*
any cationic NH			91	*
aromatic cationic N-H			35	*
amide NH			162	271
uncharged C(sp²)/C(ar)-NH2			252	*
cationic RNH3			16	52
cationic R3NH			6	*

* 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			758	646
alcohol OH			200	54
phenol OH			39	29
water			194	563

* 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			362	15
cyano			51
pyramidal R3N			9	*
uncharged planar R3N			42	4
cationic planar R3N			2
any terminal O			2979	407
any C=O			977	407
amide C=O			154	203
ester C=O			168
carboxylate			28	65
aliphatic ether			34
linking O in esters			60
aromatic O			32
sulfoxide/sulfone O			18
nitro			184	*

* 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			1394	32
any C=S			7
aliphatic thioether			6	6
aromatic S			26

* 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			243
any C-Cl			278
any C-Br			82
any C-I			40
chloride ion			42
bromide ion			15
iodide ion			4

* 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
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			14	101
imidazole			*	53
guanidinium			*	64

* 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