![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
1OU : Summary
Code ![](/pdbe/static/images/help.png)
|
1OU
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
[(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic acid
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C8 H13 N4 O3 P
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
244.188 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=P(O)(O)C(c1ccc(NC(=[N@H])N)cc1)N |
SMILES
|
CACTVS |
3.370 |
N[CH](c1ccc(NC(N)=N)cc1)[P](O)(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C(N)P(=O)(O)O)NC(=N)N |
Canonical SMILES
|
CACTVS |
3.370 |
N[C@@H](c1ccc(NC(N)=N)cc1)[P](O)(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
[H]/N=C(/N)\Nc1ccc(cc1)[C@H](N)P(=O)(O)O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H13N4O3P/c9-7(16(13,14)15)5-1-3-6(4-2-5)12-8(10)11/h1-4,7H,9H2,(H4,10,11,12)(H2,13,14,15)/t7-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BSLYPYFABFFNHY-SSDOTTSWSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
29 (16 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)
|
2013-04-15
|
Last modified at ![](/pdbe/static/images/help.png)
|
2013-06-07
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
1OU : Atoms of Molecule
Total Number of Atoms: 29
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.809 |
0.348 |
-1.544 |
2 |
P |
P |
P |
N |
N |
N |
0 |
3.003 |
-0.384 |
-0.272 |
3 |
O2 |
O |
O2 |
N |
N |
N |
0 |
2.627 |
-1.936 |
-0.483 |
4 |
O3 |
O |
O3 |
N |
N |
N |
0 |
4.541 |
-0.263 |
0.188 |
5 |
C6 |
C |
C6 |
R |
N |
N |
0 |
1.926 |
0.333 |
1.012 |
6 |
N4 |
N |
N4 |
N |
N |
N |
0 |
2.347 |
1.712 |
1.29 |
7 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.499 |
0.331 |
0.529 |
8 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-0.344 |
-0.711 |
0.871 |
9 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-1.653 |
-0.716 |
0.431 |
10 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-2.122 |
0.327 |
-0.357 |
11 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-1.274 |
1.372 |
-0.698 |
12 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.032 |
1.374 |
-0.25 |
13 |
N3 |
N |
N3 |
N |
N |
N |
0 |
-3.447 |
0.325 |
-0.805 |
14 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-4.439 |
-0.22 |
-0.021 |
15 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-4.163 |
-0.635 |
1.184 |
16 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-5.72 |
-0.326 |
-0.508 |
17 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.731 |
-2.477 |
0.311 |
18 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.172 |
-0.625 |
-0.449 |
19 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.003 |
-0.261 |
1.923 |
20 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.286 |
2.283 |
0.46 |
21 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.808 |
2.111 |
2.044 |
22 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.022 |
-1.522 |
1.483 |
23 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.31 |
-1.53 |
0.697 |
24 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.636 |
2.185 |
-1.311 |
25 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.691 |
2.189 |
-0.511 |
26 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.668 |
0.708 |
-1.669 |
27 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-4.861 |
-1.019 |
1.736 |
28 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-5.926 |
-0.018 |
-1.404 |
29 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-6.419 |
-0.711 |
0.045 |
1OU : Chemical Bonds
Total Number of Bonds: 29
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O1 |
P |
O |
P |
doub |
1.48 |
N |
N |
2 |
O2 |
P |
O |
P |
sing |
1.61 |
N |
N |
3 |
P |
C6 |
P |
C |
sing |
1.82 |
N |
N |
4 |
P |
O3 |
P |
O |
sing |
1.61 |
N |
N |
5 |
N4 |
C6 |
N |
C |
sing |
1.47 |
N |
N |
6 |
C6 |
C5 |
C |
C |
sing |
1.51 |
N |
N |
7 |
C5 |
C7 |
C |
C |
doub |
1.38 |
N |
Y |
8 |
C5 |
C4 |
C |
C |
sing |
1.38 |
N |
Y |
9 |
C7 |
C8 |
C |
C |
sing |
1.38 |
N |
Y |
10 |
C4 |
C3 |
C |
C |
doub |
1.38 |
N |
Y |
11 |
C8 |
C2 |
C |
C |
doub |
1.39 |
N |
Y |
12 |
C3 |
C2 |
C |
C |
sing |
1.39 |
N |
Y |
13 |
C2 |
N3 |
C |
N |
sing |
1.4 |
N |
N |
14 |
N1 |
C1 |
N |
C |
doub |
1.3 |
N |
N |
15 |
N3 |
C1 |
N |
C |
sing |
1.38 |
N |
N |
16 |
C1 |
N2 |
C |
N |
sing |
1.37 |
N |
N |
17 |
O2 |
H1 |
O |
H |
sing |
0.97 |
N |
N |
18 |
O3 |
H2 |
O |
H |
sing |
0.97 |
N |
N |
19 |
C6 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
20 |
N4 |
H4 |
N |
H |
sing |
1.01 |
N |
N |
21 |
N4 |
H5 |
N |
H |
sing |
1.01 |
N |
N |
22 |
C7 |
H7 |
C |
H |
sing |
1.08 |
N |
N |
23 |
C8 |
H8 |
C |
H |
sing |
1.08 |
N |
N |
24 |
C3 |
H9 |
C |
H |
sing |
1.08 |
N |
N |
25 |
C4 |
H10 |
C |
H |
sing |
1.08 |
N |
N |
26 |
N3 |
H11 |
N |
H |
sing |
0.97 |
N |
N |
27 |
N1 |
H12 |
N |
H |
sing |
0.97 |
N |
N |
28 |
N2 |
H13 |
N |
H |
sing |
0.97 |
N |
N |
29 |
N2 |
H14 |
N |
H |
sing |
0.97 |
N |
N |
1OU : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1OU |
4k5n ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725595228674) |
Bound ligand
|
1 |
1 |
|