![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
JYQ : Summary
Code ![](/pdbe/static/images/help.png)
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JYQ
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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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~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate
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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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C11 H15 N5 O S
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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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265.335 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 |
CC(=O)SCCCCn1cnc2c(N)ncnc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)SCCCCn1cnc2c1ncnc2N |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)SCCCCn1cnc2c(N)ncnc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)SCCCCn1cnc2c1ncnc2N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C11H15N5OS/c1-8(17)18-5-3-2-4-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MLUWWHOQAYWORL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (18 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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JYQ : Atoms of Molecule
Total Number of Atoms: 33
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 |
3.737 |
0.353 |
0.334 |
2 |
C8 |
C |
C2 |
N |
Y |
N |
0 |
2.378 |
2.042 |
0.368 |
3 |
C2 |
C |
C3 |
N |
Y |
N |
0 |
3.555 |
-2.056 |
-0.835 |
4 |
N3 |
N |
N1 |
N |
Y |
N |
0 |
2.556 |
-1.211 |
-0.974 |
5 |
N6 |
N |
N2 |
N |
N |
N |
0 |
5.916 |
-0.288 |
1.185 |
6 |
N7 |
N |
N3 |
N |
Y |
N |
0 |
3.534 |
1.615 |
0.784 |
7 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
2.605 |
-0.006 |
-0.416 |
8 |
C6 |
C |
C5 |
N |
Y |
N |
0 |
4.777 |
-0.585 |
0.458 |
9 |
CAA |
C |
C6 |
N |
N |
N |
0 |
-7.134 |
-0.645 |
0.35 |
10 |
CAF |
C |
C7 |
N |
N |
N |
0 |
-1.984 |
0.686 |
-0.769 |
11 |
CAG |
C |
C8 |
N |
N |
N |
0 |
-0.612 |
0.578 |
-0.1 |
12 |
CAH |
C |
C9 |
N |
N |
N |
0 |
-3.048 |
0.083 |
0.149 |
13 |
CAI |
C |
C10 |
N |
N |
N |
0 |
0.453 |
1.182 |
-1.018 |
14 |
CAN |
C |
C11 |
N |
N |
N |
0 |
-5.647 |
-0.516 |
0.561 |
15 |
N1 |
N |
N4 |
N |
Y |
N |
0 |
4.639 |
-1.764 |
-0.139 |
16 |
N9 |
N |
N5 |
N |
Y |
N |
0 |
1.766 |
1.079 |
-0.377 |
17 |
OAC |
O |
O1 |
N |
N |
N |
0 |
-5.142 |
-0.928 |
1.585 |
18 |
SAM |
S |
S1 |
N |
N |
N |
0 |
-4.671 |
0.21 |
-0.643 |
19 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.964 |
3.017 |
0.581 |
20 |
H2 |
H |
H2 |
N |
N |
N |
0 |
3.483 |
-3.028 |
-1.301 |
21 |
H3 |
H |
H3 |
N |
N |
N |
0 |
6.626 |
-0.944 |
1.263 |
22 |
H4 |
H |
H4 |
N |
N |
N |
0 |
6.004 |
0.576 |
1.617 |
23 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-7.4 |
-0.223 |
-0.619 |
24 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-7.415 |
-1.698 |
0.377 |
25 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-7.661 |
-0.107 |
1.138 |
26 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.216 |
1.735 |
-0.955 |
27 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.97 |
0.144 |
-1.715 |
28 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.626 |
1.12 |
0.846 |
29 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.38 |
-0.47 |
0.086 |
30 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-2.816 |
-0.966 |
0.335 |
31 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.062 |
0.624 |
1.095 |
32 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.466 |
0.64 |
-1.964 |
33 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.22 |
2.231 |
-1.204 |
JYQ : Chemical Bonds
Total Number of Bonds: 34
JYQ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
JYQ |
6rbq ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724250387247) |
Bound ligand
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1 |
1 |
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