![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
HH5 : Summary
Code ![](/pdbe/static/images/help.png)
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HH5
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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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6-iodanyl-7~{H}-purin-2-amine
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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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C5 H4 I N5
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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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261.023 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 |
3.385 |
Nc1nc(I)c2[nH]cnc2n1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1[nH]c2c(n1)nc(nc2I)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1nc(I)c2[nH]cnc2n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1[nH]c2c(n1)nc(nc2I)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C5H4IN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CQYPNVKLVHHOSJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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15 (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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2018-12-06
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Last modified at ![](/pdbe/static/images/help.png)
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2019-03-15
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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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HH5 : Atoms of Molecule
Total Number of Atoms: 15
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
2.13 |
2.684 |
-0.001 |
2 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
2.429 |
0.536 |
0.001 |
3 |
N1 |
N |
N1 |
N |
N |
N |
0 |
2.488 |
-3.026 |
-0.002 |
4 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
0.69 |
-1.534 |
-0.002 |
5 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
1.041 |
0.773 |
0.002 |
6 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
0.889 |
2.146 |
-0.004 |
7 |
C1 |
C |
C4 |
N |
Y |
N |
0 |
2.003 |
-1.728 |
0.0 |
8 |
C2 |
C |
C5 |
N |
Y |
N |
0 |
0.178 |
-0.313 |
0.0 |
9 |
I1 |
I |
I1 |
N |
N |
N |
0 |
-1.897 |
-0.026 |
0.0 |
10 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
3.03 |
1.741 |
0.002 |
11 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
2.864 |
-0.725 |
0.002 |
12 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.344 |
3.743 |
-0.004 |
13 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.87 |
-3.775 |
-0.004 |
14 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.444 |
-3.187 |
-0.001 |
15 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.05 |
2.632 |
-0.01 |
HH5 : Chemical Bonds
Total Number of Bonds: 16
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
N1 |
C1 |
N |
C |
sing |
1.39 |
N |
N |
2 |
N5 |
C1 |
N |
C |
doub |
1.32 |
N |
Y |
3 |
N5 |
C5 |
N |
C |
sing |
1.33 |
N |
Y |
4 |
C1 |
N2 |
C |
N |
sing |
1.33 |
N |
Y |
5 |
N2 |
C2 |
N |
C |
doub |
1.32 |
N |
Y |
6 |
C5 |
N4 |
C |
N |
sing |
1.35 |
N |
Y |
7 |
C5 |
C3 |
C |
C |
doub |
1.41 |
N |
Y |
8 |
N4 |
C4 |
N |
C |
doub |
1.3 |
N |
Y |
9 |
C2 |
C3 |
C |
C |
sing |
1.39 |
N |
Y |
10 |
C2 |
I1 |
C |
I |
sing |
2.09 |
N |
N |
11 |
C3 |
N3 |
C |
N |
sing |
1.38 |
N |
Y |
12 |
C4 |
N3 |
C |
N |
sing |
1.35 |
N |
Y |
13 |
C4 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
14 |
N1 |
H2 |
N |
H |
sing |
0.97 |
N |
N |
15 |
N1 |
H3 |
N |
H |
sing |
0.97 |
N |
N |
16 |
N3 |
H4 |
N |
H |
sing |
0.97 |
N |
N |
HH5 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
HH5 |
6q4e ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724106494666) |
Bound ligand
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1 |
1 |
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