|
1SH : Summary
Code
|
1SH
|
One-letter code
|
X
|
Molecule name
|
2-(methylamino)ethyl dihydrogen phosphate
|
Systematic names
|
|
Formula
|
C3 H10 N O4 P
|
Formal charge
|
0
|
Molecular weight
|
155.09 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=P(OCCNC)(O)O |
SMILES
|
CACTVS |
3.370 |
CNCCO[P](O)(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CNCCOP(=O)(O)O |
Canonical SMILES
|
CACTVS |
3.370 |
CNCCO[P](O)(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CNCCOP(=O)(O)O |
|
IUPAC InChI | InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7) |
IUPAC InChI key | HZDCAHRLLXEQFY-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
19 (9 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-05-17
|
Last modified at
|
2013-09-20
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
1SH : Atoms of Molecule
Total Number of Atoms: 19
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O4 |
O |
O4 |
N |
N |
N |
0 |
1.791 |
-0.355 |
1.531 |
2 |
P1 |
P |
P1 |
N |
N |
N |
0 |
1.554 |
-0.067 |
-0.035 |
3 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.192 |
1.217 |
-0.403 |
4 |
O3 |
O |
O3 |
N |
N |
N |
0 |
2.201 |
-1.257 |
-0.904 |
5 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-0.027 |
0.015 |
-0.332 |
6 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-0.868 |
1.037 |
0.208 |
7 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-2.305 |
0.82 |
-0.27 |
8 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.82 |
-0.44 |
0.283 |
9 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-4.201 |
-0.683 |
-0.156 |
10 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.399 |
-1.182 |
1.843 |
11 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.154 |
-1.365 |
-0.775 |
12 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.837 |
0.995 |
1.297 |
13 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.517 |
2.012 |
-0.128 |
14 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.929 |
1.647 |
0.068 |
15 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.322 |
0.772 |
-1.359 |
16 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.754 |
-0.447 |
1.29 |
17 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.838 |
0.134 |
0.183 |
18 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-4.231 |
-0.74 |
-1.244 |
19 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.557 |
-1.622 |
0.268 |
1SH : Chemical Bonds
Total Number of Bonds: 18
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C3 |
N1 |
C |
N |
sing |
1.47 |
N |
N |
2 |
O1 |
P1 |
O |
P |
doub |
1.48 |
N |
N |
3 |
N1 |
C2 |
N |
C |
sing |
1.47 |
N |
N |
4 |
O2 |
P1 |
O |
P |
sing |
1.61 |
N |
N |
5 |
O2 |
C1 |
O |
C |
sing |
1.43 |
N |
N |
6 |
P1 |
O4 |
P |
O |
sing |
1.61 |
N |
N |
7 |
P1 |
O3 |
P |
O |
sing |
1.61 |
N |
N |
8 |
C2 |
C1 |
C |
C |
sing |
1.53 |
N |
N |
9 |
O4 |
H1 |
O |
H |
sing |
0.97 |
N |
N |
10 |
O3 |
H2 |
O |
H |
sing |
0.97 |
N |
N |
11 |
C1 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C1 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C2 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C2 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
15 |
N1 |
H7 |
N |
H |
sing |
1.01 |
N |
N |
16 |
C3 |
H9 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C3 |
H10 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C3 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
1SH : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1SH |
4kri |
Bound ligand
|
3 |
1 |
|