![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
JXT : Summary
Code ![](/pdbe/static/images/help.png)
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JXT
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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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8-bromanyl-9-pent-4-ynyl-purin-6-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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C10 H10 Br 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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280.124 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 |
Nc1ncnc2n(CCCC#C)c(Br)nc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C#CCCCn1c2c(c(ncn2)N)nc1Br |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(CCCC#C)c(Br)nc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C#CCCCn1c2c(c(ncn2)N)nc1Br |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WCMPBWUQKLZDKB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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26 (16 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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2019-04-11
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-14
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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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JXT : Atoms of Molecule
Total Number of Atoms: 26
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C5 |
C |
C1 |
N |
Y |
N |
0 |
2.135 |
-0.095 |
0.165 |
2 |
C4 |
C |
C2 |
N |
Y |
N |
0 |
1.181 |
-0.953 |
-0.407 |
3 |
C2 |
C |
C3 |
N |
Y |
N |
0 |
2.738 |
-2.643 |
-0.424 |
4 |
N6 |
N |
N1 |
N |
N |
N |
0 |
4.399 |
0.191 |
0.985 |
5 |
C6 |
C |
C4 |
N |
Y |
N |
0 |
3.418 |
-0.606 |
0.422 |
6 |
C8 |
C |
C5 |
N |
Y |
N |
0 |
0.302 |
1.042 |
-0.068 |
7 |
CAA |
C |
C6 |
N |
N |
N |
0 |
-4.94 |
-2.704 |
1.386 |
8 |
CAD |
C |
C7 |
N |
N |
N |
0 |
-4.273 |
-2.269 |
0.523 |
9 |
CAF |
C |
C8 |
N |
N |
N |
0 |
-3.437 |
-1.723 |
-0.558 |
10 |
CAG |
C |
C9 |
N |
N |
N |
0 |
-2.106 |
-1.238 |
0.022 |
11 |
CAH |
C |
C10 |
N |
N |
N |
0 |
-1.237 |
-0.671 |
-1.102 |
12 |
N1 |
N |
N2 |
N |
Y |
N |
0 |
3.668 |
-1.874 |
0.113 |
13 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
1.524 |
-2.207 |
-0.683 |
14 |
N7 |
N |
N4 |
N |
Y |
N |
0 |
1.535 |
1.107 |
0.347 |
15 |
N9 |
N |
N5 |
N |
Y |
N |
0 |
0.037 |
-0.207 |
-0.548 |
16 |
BR8 |
BR |
BR1 |
N |
N |
N |
0 |
-0.935 |
2.471 |
-0.023 |
17 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.984 |
-3.668 |
-0.66 |
18 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.281 |
-0.173 |
1.158 |
19 |
H3 |
H |
H3 |
N |
N |
N |
0 |
4.205 |
1.116 |
1.207 |
20 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.537 |
-3.093 |
2.157 |
21 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.249 |
-2.5 |
-1.299 |
22 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.953 |
-0.887 |
-1.03 |
23 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.294 |
-0.462 |
0.763 |
24 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-1.59 |
-2.074 |
0.494 |
25 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.049 |
-1.448 |
-1.844 |
26 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.753 |
0.164 |
-1.575 |
JXT : 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 |
N6 |
C6 |
N |
C |
sing |
1.38 |
N |
N |
2 |
C6 |
N1 |
C |
N |
doub |
1.33 |
N |
Y |
3 |
C6 |
C5 |
C |
C |
sing |
1.4 |
N |
Y |
4 |
N1 |
C2 |
N |
C |
sing |
1.32 |
N |
Y |
5 |
N7 |
C5 |
N |
C |
sing |
1.36 |
N |
Y |
6 |
N7 |
C8 |
N |
C |
doub |
1.3 |
N |
Y |
7 |
C5 |
C4 |
C |
C |
doub |
1.4 |
N |
Y |
8 |
C2 |
N3 |
C |
N |
doub |
1.32 |
N |
Y |
9 |
C8 |
BR8 |
C |
BR |
sing |
1.89 |
N |
N |
10 |
C8 |
N9 |
C |
N |
sing |
1.36 |
N |
Y |
11 |
C4 |
N3 |
C |
N |
sing |
1.33 |
N |
Y |
12 |
C4 |
N9 |
C |
N |
sing |
1.37 |
N |
Y |
13 |
CAG |
CAF |
C |
C |
sing |
1.53 |
N |
N |
14 |
CAG |
CAH |
C |
C |
sing |
1.53 |
N |
N |
15 |
N9 |
CAH |
N |
C |
sing |
1.46 |
N |
N |
16 |
CAF |
CAD |
C |
C |
sing |
1.47 |
N |
N |
17 |
CAD |
CAA |
C |
C |
trip |
1.17 |
N |
N |
18 |
C2 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
19 |
N6 |
H2 |
N |
H |
sing |
0.97 |
N |
N |
20 |
N6 |
H3 |
N |
H |
sing |
0.97 |
N |
N |
21 |
CAA |
H4 |
C |
H |
sing |
1.05 |
N |
N |
22 |
CAF |
H5 |
C |
H |
sing |
1.09 |
N |
N |
23 |
CAF |
H6 |
C |
H |
sing |
1.09 |
N |
N |
24 |
CAG |
H7 |
C |
H |
sing |
1.09 |
N |
N |
25 |
CAG |
H8 |
C |
H |
sing |
1.09 |
N |
N |
26 |
CAH |
H9 |
C |
H |
sing |
1.09 |
N |
N |
27 |
CAH |
H10 |
C |
H |
sing |
1.09 |
N |
N |
JXT : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
JXT |
6rbs ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724253715062) |
Bound ligand
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1 |
1 |
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