![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
M44 : Summary
Code ![](/pdbe/static/images/help.png)
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M44
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N,N'-bis(1-methylethyl)phosphorodiamidic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C6 H17 N2 O2 P
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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180.185 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
CC(C)N[P](O)(=O)NC(C)C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)NP(=O)(NC(C)C)O |
Canonical SMILES
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CACTVS |
3.352 |
CC(C)N[P](O)(=O)NC(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)NP(=O)(NC(C)C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H17N2O2P/c1-5(2)7-11(9,10)8-6(3)4/h5-6H,1-4H3,(H3,7,8,9,10) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CAMCMEOOLQEXTO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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28 (11 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2010-01-18
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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M44 : Atoms of Molecule
Total Number of Atoms: 28
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
P |
P |
P |
N |
N |
N |
0 |
0.0 |
0.031 |
-0.179 |
2 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-2.596 |
0.082 |
-0.031 |
3 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-1.374 |
0.309 |
0.752 |
4 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.004 |
1.029 |
-1.442 |
5 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-3.093 |
-1.346 |
0.203 |
6 |
N2 |
N |
N2 |
N |
N |
N |
0 |
1.374 |
0.302 |
0.754 |
7 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-0.003 |
-1.37 |
-0.657 |
8 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-3.674 |
1.076 |
0.405 |
9 |
C4 |
C |
C4 |
N |
N |
N |
0 |
2.596 |
0.068 |
-0.028 |
10 |
C5 |
C |
C5 |
N |
N |
N |
0 |
3.679 |
1.057 |
0.41 |
11 |
C6 |
C |
C6 |
N |
N |
N |
0 |
3.086 |
-1.362 |
0.208 |
12 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.379 |
0.222 |
-1.09 |
13 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
-1.367 |
-0.26 |
1.585 |
14 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
0.006 |
1.966 |
-1.203 |
15 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-4.0 |
-1.515 |
-0.378 |
16 |
H2A |
H |
H2A |
N |
N |
N |
0 |
-2.325 |
-2.054 |
-0.108 |
17 |
H2B |
H |
H2B |
N |
N |
N |
0 |
-3.31 |
-1.486 |
1.262 |
18 |
HN2 |
H |
HN2 |
N |
N |
N |
0 |
1.368 |
1.232 |
1.145 |
19 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.319 |
2.093 |
0.238 |
20 |
H3A |
H |
H3A |
N |
N |
N |
0 |
-4.58 |
0.907 |
-0.176 |
21 |
H3B |
H |
H3B |
N |
N |
N |
0 |
-3.89 |
0.936 |
1.464 |
22 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.382 |
0.209 |
-1.087 |
23 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.893 |
0.916 |
1.469 |
24 |
H5A |
H |
H5A |
N |
N |
N |
0 |
4.585 |
0.883 |
-0.17 |
25 |
H5B |
H |
H5B |
N |
N |
N |
0 |
3.329 |
2.076 |
0.243 |
26 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.315 |
-2.066 |
-0.104 |
27 |
H6A |
H |
H6A |
N |
N |
N |
0 |
3.992 |
-1.536 |
-0.373 |
28 |
H6B |
H |
H6B |
N |
N |
N |
0 |
3.3 |
-1.503 |
1.267 |
M44 : Chemical Bonds
Total Number of Bonds: 27
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N1 |
P |
N |
P |
sing |
1.68 |
N |
N |
2 |
N2 |
P |
N |
P |
sing |
1.68 |
N |
N |
3 |
P |
O2 |
P |
O |
doub |
1.48 |
N |
N |
4 |
P |
O1 |
P |
O |
sing |
1.61 |
N |
N |
5 |
C3 |
C1 |
C |
C |
sing |
1.53 |
N |
N |
6 |
C1 |
N1 |
C |
N |
sing |
1.47 |
N |
N |
7 |
C1 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
8 |
C1 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
9 |
N1 |
HN1 |
N |
H |
sing |
1.01 |
N |
N |
10 |
O1 |
HO1 |
O |
H |
sing |
0.97 |
N |
N |
11 |
C2 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C2 |
H2A |
C |
H |
sing |
1.09 |
N |
N |
13 |
C2 |
H2B |
C |
H |
sing |
1.09 |
N |
N |
14 |
C4 |
N2 |
C |
N |
sing |
1.47 |
N |
N |
15 |
N2 |
HN2 |
N |
H |
sing |
1.01 |
N |
N |
16 |
C3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C3 |
H3A |
C |
H |
sing |
1.09 |
N |
N |
18 |
C3 |
H3B |
C |
H |
sing |
1.09 |
N |
N |
19 |
C5 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
20 |
C4 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
21 |
C4 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C5 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C5 |
H5A |
C |
H |
sing |
1.09 |
N |
N |
24 |
C5 |
H5B |
C |
H |
sing |
1.09 |
N |
N |
25 |
C6 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
26 |
C6 |
H6A |
C |
H |
sing |
1.09 |
N |
N |
27 |
C6 |
H6B |
C |
H |
sing |
1.09 |
N |
N |
M44 : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
M44 |
3l7g ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725964747031) |
Bound ligand
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3 |
1 |
M44 |
4zwp ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725964747031) |
Bound ligand
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2 |
1 |
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