![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
8EY : Summary
Code ![](/pdbe/static/images/help.png)
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8EY
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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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3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
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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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C20 H20 N4 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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332.399 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N |
SMILES
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CACTVS |
3.385 |
CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N |
Canonical SMILES
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CACTVS |
3.385 |
CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CNC)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NLOWGCVMDAJXMN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (25 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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2017-02-02
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Last modified at ![](/pdbe/static/images/help.png)
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2017-04-28
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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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8EY : Atoms of Molecule
Total Number of Atoms: 45
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C23 |
C |
C1 |
N |
Y |
N |
0 |
-4.1 |
1.564 |
-0.389 |
2 |
C24 |
C |
C2 |
N |
Y |
N |
0 |
-4.949 |
0.519 |
-0.015 |
3 |
C25 |
C |
C3 |
N |
Y |
N |
0 |
-4.42 |
-0.65 |
0.491 |
4 |
C26 |
C |
C4 |
N |
Y |
N |
0 |
-3.052 |
-0.792 |
0.631 |
5 |
C22 |
C |
C5 |
N |
Y |
N |
0 |
-2.72 |
1.419 |
-0.247 |
6 |
C21 |
C |
C6 |
N |
Y |
N |
0 |
-2.2 |
0.24 |
0.263 |
7 |
C12 |
C |
C7 |
N |
N |
N |
0 |
-0.039 |
1.197 |
0.004 |
8 |
C11 |
C |
C8 |
N |
N |
N |
0 |
6.103 |
0.207 |
2.207 |
9 |
C08 |
C |
C9 |
N |
Y |
N |
0 |
1.411 |
0.856 |
0.23 |
10 |
C07 |
C |
C10 |
N |
Y |
N |
0 |
2.002 |
1.15 |
1.456 |
11 |
C06 |
C |
C11 |
N |
Y |
N |
0 |
3.309 |
0.848 |
1.692 |
12 |
C09 |
C |
C12 |
N |
Y |
N |
0 |
2.122 |
0.259 |
-0.767 |
13 |
C10 |
C |
C13 |
N |
Y |
N |
0 |
3.474 |
-0.063 |
-0.562 |
14 |
N01 |
N |
N1 |
N |
Y |
N |
0 |
4.195 |
-0.65 |
-1.524 |
15 |
C05 |
C |
C14 |
N |
Y |
N |
0 |
4.071 |
0.233 |
0.687 |
16 |
C04 |
C |
C15 |
N |
Y |
N |
0 |
5.427 |
-0.095 |
0.895 |
17 |
C03 |
C |
C16 |
N |
Y |
N |
0 |
6.11 |
-0.692 |
-0.121 |
18 |
C02 |
C |
C17 |
N |
Y |
N |
0 |
5.463 |
-0.954 |
-1.338 |
19 |
N02 |
N |
N2 |
N |
N |
N |
0 |
6.171 |
-1.563 |
-2.364 |
20 |
N31 |
N |
N3 |
N |
N |
N |
0 |
-5.076 |
3.74 |
-1.342 |
21 |
C30 |
C |
C18 |
N |
N |
N |
0 |
-4.644 |
2.777 |
-0.92 |
22 |
C27 |
C |
C19 |
N |
N |
N |
0 |
-5.337 |
-1.776 |
0.893 |
23 |
N28 |
N |
N4 |
N |
N |
N |
0 |
-5.559 |
-2.662 |
-0.257 |
24 |
C29 |
C |
C20 |
N |
N |
N |
0 |
-6.45 |
-3.774 |
0.099 |
25 |
O13 |
O |
O1 |
N |
N |
N |
0 |
-0.856 |
0.095 |
0.402 |
26 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-6.018 |
0.627 |
-0.123 |
27 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.644 |
-1.71 |
1.028 |
28 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-2.058 |
2.223 |
-0.534 |
29 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.302 |
2.076 |
0.594 |
30 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.203 |
1.408 |
-1.053 |
31 |
H6 |
H |
H6 |
N |
N |
N |
0 |
6.544 |
1.203 |
2.168 |
32 |
H7 |
H |
H7 |
N |
N |
N |
0 |
5.369 |
0.166 |
3.012 |
33 |
H8 |
H |
H8 |
N |
N |
N |
0 |
6.886 |
-0.529 |
2.391 |
34 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.416 |
1.624 |
2.229 |
35 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.756 |
1.082 |
2.647 |
36 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.648 |
0.033 |
-1.71 |
37 |
H12 |
H |
H12 |
N |
N |
N |
0 |
7.149 |
-0.955 |
0.006 |
38 |
H13 |
H |
H13 |
N |
N |
N |
0 |
7.102 |
-1.802 |
-2.235 |
39 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.735 |
-1.75 |
-3.21 |
40 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.882 |
-2.343 |
1.706 |
41 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-6.291 |
-1.367 |
1.225 |
42 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.683 |
-3.004 |
-0.624 |
43 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-6.003 |
-4.355 |
0.906 |
44 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-7.412 |
-3.379 |
0.425 |
45 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-6.598 |
-4.415 |
-0.771 |
8EY : Chemical Bonds
Total Number of Bonds: 47
8EY : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
8EY |
5unu ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725620987736) |
Bound ligand
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2 |
1 |
8EY |
5uo3 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725620987736) |
Bound ligand
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3 |
1 |
8EY |
5uoa ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725620987736) |
Bound ligand
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4 |
1 |
8EY |
5uod ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725620987736) |
Bound ligand
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2 |
1 |
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