![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
M1A : Summary
Code ![](/pdbe/static/images/help.png)
|
M1A
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
6-AMINO-1-METHYLPURINE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C6 H8 N5
|
Formal charge ![](/pdbe/static/images/help.png)
|
1
|
Molecular weight ![](/pdbe/static/images/help.png)
|
150.161 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
n1c[n+](c(c2ncnc12)N)C |
SMILES
|
CACTVS |
3.341 |
C[n+]1cnc2[nH]cnc2c1N |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[n+]1cnc2c(c1N)nc[nH]2 |
Canonical SMILES
|
CACTVS |
3.341 |
C[n+]1cnc2[nH]cnc2c1N |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[n+]1cnc2c(c1N)nc[nH]2 |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DYGBIJOMQSXREB-UHFFFAOYSA-O |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
19 (11 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
1999-07-08
|
Last modified at ![](/pdbe/static/images/help.png)
|
2011-06-04
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
M1A : 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 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
-2.396 |
0.744 |
-0.002 |
2 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-2.734 |
-0.577 |
0.001 |
3 |
N7 |
N |
N7 |
N |
Y |
N |
0 |
-1.658 |
-1.31 |
0.004 |
4 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-0.566 |
-0.509 |
0.003 |
5 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
0.822 |
-0.73 |
-0.001 |
6 |
N6 |
N |
N6 |
N |
N |
N |
0 |
1.334 |
-2.016 |
-0.005 |
7 |
N1 |
N |
N1 |
N |
Y |
N |
1 |
1.631 |
0.324 |
0.002 |
8 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
1.151 |
1.555 |
-0.001 |
9 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-0.141 |
1.809 |
-0.002 |
10 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.026 |
0.819 |
-0.001 |
11 |
CN1 |
C |
CN1 |
N |
N |
N |
0 |
3.081 |
0.118 |
0.004 |
12 |
HN9 |
H |
HN9 |
N |
N |
N |
0 |
-3.012 |
1.493 |
-0.004 |
13 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-3.744 |
-0.958 |
0.002 |
14 |
HN61 |
H |
1HN6 |
N |
N |
N |
0 |
0.733 |
-2.777 |
-0.005 |
15 |
HN62 |
H |
2HN6 |
N |
N |
N |
0 |
2.294 |
-2.155 |
-0.008 |
16 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.844 |
2.383 |
-0.002 |
17 |
H11 |
H |
1H1 |
N |
N |
N |
0 |
3.44 |
0.069 |
1.032 |
18 |
H12 |
H |
2H1 |
N |
N |
N |
0 |
3.316 |
-0.816 |
-0.508 |
19 |
H13 |
H |
3H1 |
N |
N |
N |
0 |
3.567 |
0.947 |
-0.512 |
M1A : Chemical Bonds
Total Number of Bonds: 20
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N9 |
C8 |
N |
C |
sing |
1.36 |
N |
Y |
2 |
N9 |
C4 |
N |
C |
sing |
1.37 |
N |
Y |
3 |
N9 |
HN9 |
N |
H |
sing |
0.97 |
N |
N |
4 |
C8 |
N7 |
C |
N |
doub |
1.3 |
N |
Y |
5 |
C8 |
H8 |
C |
H |
sing |
1.08 |
N |
N |
6 |
N7 |
C5 |
N |
C |
sing |
1.35 |
N |
Y |
7 |
C5 |
C6 |
C |
C |
sing |
1.41 |
N |
Y |
8 |
C5 |
C4 |
C |
C |
doub |
1.41 |
N |
Y |
9 |
C6 |
N6 |
C |
N |
sing |
1.38 |
N |
N |
10 |
C6 |
N1 |
C |
N |
doub |
1.33 |
N |
Y |
11 |
N6 |
HN61 |
N |
H |
sing |
0.97 |
N |
N |
12 |
N6 |
HN62 |
N |
H |
sing |
0.97 |
N |
N |
13 |
N1 |
C2 |
N |
C |
sing |
1.32 |
N |
Y |
14 |
N1 |
CN1 |
N |
C |
sing |
1.46 |
N |
N |
15 |
C2 |
N3 |
C |
N |
doub |
1.32 |
N |
Y |
16 |
C2 |
H2 |
C |
H |
sing |
1.08 |
N |
N |
17 |
N3 |
C4 |
N |
C |
sing |
1.33 |
N |
Y |
18 |
CN1 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
19 |
CN1 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
20 |
CN1 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
M1A : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
M1A |
1b42 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724392379733) |
Bound ligand
|
1 |
1 |
M1A |
7a1v ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724392379733) |
Bound ligand
|
1 |
1 |
|