![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
JYW : Summary
Code ![](/pdbe/static/images/help.png)
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JYW
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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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4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol
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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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C9 H12 Br N5 O
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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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286.128 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(CCCCO)c(Br)nc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(c(n2)Br)CCCCO)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(CCCCO)c(Br)nc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)n(c(n2)Br)CCCCO)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H12BrN5O/c10-9-14-6-7(11)12-5-13-8(6)15(9)3-1-2-4-16/h5,16H,1-4H2,(H2,11,12,13) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XPHFIISDJKTZOQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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28 (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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JYW : Atoms of Molecule
Total Number of Atoms: 28
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C2 |
C |
C1 |
N |
Y |
N |
0 |
-0.554 |
-1.045 |
0.077 |
2 |
C3 |
C |
C2 |
N |
Y |
N |
0 |
-2.259 |
0.28 |
-0.141 |
3 |
C4 |
C |
C3 |
N |
Y |
N |
0 |
-3.488 |
0.92 |
-0.369 |
4 |
C5 |
C |
C4 |
N |
Y |
N |
0 |
-2.56 |
2.895 |
0.384 |
5 |
C6 |
C |
C5 |
N |
N |
N |
0 |
1.204 |
0.524 |
0.984 |
6 |
C7 |
C |
C6 |
N |
N |
N |
0 |
2.082 |
0.957 |
-0.192 |
7 |
C1 |
C |
C7 |
N |
Y |
N |
0 |
-1.196 |
1.045 |
0.369 |
8 |
C8 |
C |
C8 |
N |
N |
N |
0 |
3.48 |
1.311 |
0.32 |
9 |
C9 |
C |
C9 |
N |
N |
N |
0 |
4.359 |
1.744 |
-0.855 |
10 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-0.135 |
0.184 |
0.493 |
11 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
-1.391 |
2.337 |
0.614 |
12 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-1.8 |
-0.986 |
-0.298 |
13 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
-3.588 |
2.217 |
-0.094 |
14 |
N5 |
N |
N5 |
N |
N |
N |
0 |
-4.57 |
0.218 |
-0.871 |
15 |
O1 |
O |
O1 |
N |
N |
N |
0 |
5.664 |
2.075 |
-0.377 |
16 |
BR1 |
BR |
BR1 |
N |
N |
N |
0 |
0.518 |
-2.602 |
0.042 |
17 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.685 |
3.947 |
0.595 |
18 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.646 |
-0.348 |
1.466 |
19 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.131 |
1.34 |
1.703 |
20 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.155 |
0.141 |
-0.911 |
21 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.64 |
1.828 |
-0.675 |
22 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.408 |
2.127 |
1.039 |
23 |
H7 |
H |
H7 |
N |
N |
N |
0 |
3.922 |
0.44 |
0.803 |
24 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.431 |
0.928 |
-1.574 |
25 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.917 |
2.615 |
-1.338 |
26 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-5.414 |
0.671 |
-1.025 |
27 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.485 |
-0.728 |
-1.068 |
28 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.277 |
2.358 |
-1.07 |
JYW : 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 |
C9 |
O |
C |
sing |
1.43 |
N |
N |
2 |
N5 |
C4 |
N |
C |
sing |
1.38 |
N |
N |
3 |
C8 |
C9 |
C |
C |
sing |
1.53 |
N |
N |
4 |
C8 |
C7 |
C |
C |
sing |
1.53 |
N |
N |
5 |
C4 |
N4 |
C |
N |
doub |
1.33 |
N |
Y |
6 |
C4 |
C3 |
C |
C |
sing |
1.4 |
N |
Y |
7 |
N4 |
C5 |
N |
C |
sing |
1.32 |
N |
Y |
8 |
N3 |
C3 |
N |
C |
sing |
1.36 |
N |
Y |
9 |
N3 |
C2 |
N |
C |
doub |
1.3 |
N |
Y |
10 |
C3 |
C1 |
C |
C |
doub |
1.41 |
N |
Y |
11 |
C5 |
N2 |
C |
N |
doub |
1.32 |
N |
Y |
12 |
C2 |
BR1 |
C |
BR |
sing |
1.89 |
N |
N |
13 |
C2 |
N1 |
C |
N |
sing |
1.36 |
N |
Y |
14 |
C1 |
N2 |
C |
N |
sing |
1.33 |
N |
Y |
15 |
C1 |
N1 |
C |
N |
sing |
1.37 |
N |
Y |
16 |
C7 |
C6 |
C |
C |
sing |
1.53 |
N |
N |
17 |
N1 |
C6 |
N |
C |
sing |
1.47 |
N |
N |
18 |
C5 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
19 |
C6 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C6 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
21 |
C7 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C7 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C8 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C8 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
25 |
C9 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
26 |
C9 |
H9 |
C |
H |
sing |
1.09 |
N |
N |
27 |
N5 |
H10 |
N |
H |
sing |
0.97 |
N |
N |
28 |
N5 |
H11 |
N |
H |
sing |
0.97 |
N |
N |
29 |
O1 |
H12 |
O |
H |
sing |
0.97 |
N |
N |
JYW : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
JYW |
6rby ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724256210894) |
Bound ligand
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1 |
1 |
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