 |
DHI : Summary
Code 
|
DHI
|
One-letter code
|
H
|
Molecule name
|
D-HISTIDINE
|
Systematic names
|
|
Formula
|
C6 H10 N3 O2
|
Formal charge
|
1
|
Molecular weight
|
156.162 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)Cc1cnc[nH+]1 |
|
SMILES
|
CACTVS |
3.341 |
N[CH](Cc1c[nH]c[nH+]1)C(O)=O |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c([nH+]c[nH]1)CC(C(=O)O)N |
|
Canonical SMILES
|
CACTVS |
3.341 |
N[C@H](Cc1c[nH]c[nH+]1)C(O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1c([nH+]c[nH]1)C[C@H](C(=O)O)N |
|
IUPAC InChI | InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1 |
IUPAC InChI key | HNDVDQJCIGZPNO-RXMQYKEDSA-O |
|
wwPDB Information |
Atom count
|
21 (11 without Hydrogen)
|
Polymer type
|
Amino Acid
|
Type description
|
D-PEPTIDE LINKING
|
Type code
|
ATOMP
|
Is modified
|
Yes
|
Standard parent
|
HIS
|
Defined at
|
1999-09-08
|
Last modified at
|
2023-11-03
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
DHI : Atoms of Molecule
Total Number of Atoms: 21
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
N |
N |
N |
N |
N |
N |
0 |
-0.85 |
1.469 |
0.782 |
| 2 |
CA |
C |
CA |
R |
N |
N |
0 |
-1.064 |
0.063 |
0.414 |
| 3 |
C |
C |
C |
N |
N |
N |
0 |
-2.508 |
-0.143 |
0.038 |
| 4 |
O |
O |
O |
N |
N |
N |
0 |
-3.036 |
-1.377 |
0.054 |
| 5 |
CB |
C |
CB |
N |
N |
N |
0 |
-0.171 |
-0.293 |
-0.777 |
| 6 |
CG |
C |
CG |
N |
Y |
N |
0 |
1.276 |
-0.205 |
-0.364 |
| 7 |
ND1 |
N |
ND1 |
N |
Y |
N |
1 |
2.081 |
0.854 |
-0.536 |
| 8 |
CD2 |
C |
CD2 |
N |
Y |
N |
0 |
1.988 |
-1.177 |
0.237 |
| 9 |
CE1 |
C |
CE1 |
N |
Y |
N |
0 |
3.263 |
0.577 |
-0.057 |
| 10 |
NE2 |
N |
NE2 |
N |
Y |
N |
0 |
3.249 |
-0.681 |
0.432 |
| 11 |
OXT |
O |
OXT |
N |
N |
Y |
0 |
-3.191 |
0.802 |
-0.278 |
| 12 |
H |
H |
H |
N |
N |
N |
0 |
-1.093 |
2.021 |
-0.027 |
| 13 |
H2 |
H |
HN2 |
N |
N |
Y |
0 |
-1.528 |
1.688 |
1.497 |
| 14 |
HA |
H |
HA |
N |
N |
N |
0 |
-0.813 |
-0.576 |
1.26 |
| 15 |
HB2 |
H |
1HB |
N |
N |
N |
0 |
-0.393 |
-1.308 |
-1.107 |
| 16 |
HB3 |
H |
2HB |
N |
N |
N |
0 |
-0.359 |
0.404 |
-1.593 |
| 17 |
HD1 |
H |
HD1 |
N |
N |
N |
0 |
1.824 |
1.694 |
-0.947 |
| 18 |
HD2 |
H |
HD2 |
N |
N |
N |
0 |
1.632 |
-2.159 |
0.513 |
| 19 |
HE1 |
H |
HE1 |
N |
N |
N |
0 |
4.114 |
1.243 |
-0.056 |
| 20 |
HE2 |
H |
HE2 |
N |
N |
N |
0 |
3.993 |
-1.147 |
0.845 |
| 21 |
HXT |
H |
HXT |
N |
N |
Y |
0 |
|
|
|
DHI : Chemical Bonds
Total Number of Bonds: 21
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
N |
CA |
N |
C |
sing |
1.47 |
N |
N |
| 2 |
N |
H |
N |
H |
sing |
1.01 |
N |
N |
| 3 |
N |
H2 |
N |
H |
sing |
1.01 |
N |
N |
| 4 |
CA |
C |
C |
C |
sing |
1.51 |
N |
N |
| 5 |
CA |
CB |
C |
C |
sing |
1.53 |
N |
N |
| 6 |
CA |
HA |
C |
H |
sing |
1.09 |
N |
N |
| 7 |
C |
O |
C |
O |
doub |
1.34 |
N |
N |
| 8 |
C |
OXT |
C |
O |
sing |
1.21 |
N |
N |
| 9 |
CB |
CG |
C |
C |
sing |
1.51 |
N |
N |
| 10 |
CB |
HB2 |
C |
H |
sing |
1.09 |
N |
N |
| 11 |
CB |
HB3 |
C |
H |
sing |
1.09 |
N |
N |
| 12 |
CG |
ND1 |
C |
N |
sing |
1.34 |
N |
Y |
| 13 |
CG |
CD2 |
C |
C |
doub |
1.35 |
N |
Y |
| 14 |
ND1 |
CE1 |
N |
C |
doub |
1.31 |
N |
Y |
| 15 |
ND1 |
HD1 |
N |
H |
sing |
0.97 |
N |
N |
| 16 |
CD2 |
NE2 |
C |
N |
sing |
1.37 |
N |
Y |
| 17 |
CD2 |
HD2 |
C |
H |
sing |
1.08 |
N |
N |
| 18 |
CE1 |
NE2 |
C |
N |
sing |
1.35 |
N |
Y |
| 19 |
CE1 |
HE1 |
C |
H |
sing |
1.08 |
N |
N |
| 20 |
NE2 |
HE2 |
N |
H |
sing |
0.97 |
N |
N |
| 21 |
OXT |
HXT |
O |
H |
sing |
|
N |
N |
DHI : Used in PDB Entries
Total Number of PDB Entries: 82
|
Protein Data Bank 
