|
1EV : Summary
Code
|
1EV
|
One-letter code
|
X
|
Molecule name
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3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile
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Systematic names
|
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Formula
|
C23 H25 N5
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Formal charge
|
0
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Molecular weight
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371.478 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(N)cc(c3)C |
SMILES
|
CACTVS |
3.370 |
Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C |
Canonical SMILES
|
CACTVS |
3.370 |
Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(c2)C#N)c1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc(n3)N)C |
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IUPAC InChI | InChI=1S/C23H25N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6H2,1-2H3,(H2,25,27)(H2,26,28) |
IUPAC InChI key | IXUSJKAERUMZME-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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53 (28 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
|
2013-01-08
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Last modified at
|
2013-04-19
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Status
|
Released
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Obsoleted
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Not Assigned
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1EV : Atoms of Molecule
Total Number of Atoms: 53
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N10 |
N |
N10 |
N |
N |
N |
0 |
0.008 |
5.883 |
-0.012 |
2 |
C10 |
C |
C10 |
N |
N |
N |
0 |
0.006 |
4.747 |
-0.006 |
3 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.003 |
3.315 |
0.002 |
4 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-1.173 |
2.615 |
-0.274 |
5 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
1.177 |
2.613 |
0.278 |
6 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
1.168 |
1.233 |
0.278 |
7 |
C09 |
C |
C09 |
N |
N |
N |
0 |
2.437 |
0.473 |
0.571 |
8 |
C08 |
C |
C08 |
N |
N |
N |
0 |
3.192 |
0.221 |
-0.735 |
9 |
C06 |
C |
C06 |
N |
Y |
N |
0 |
4.46 |
-0.539 |
-0.443 |
10 |
N01 |
N |
N01 |
N |
Y |
N |
0 |
5.321 |
-0.058 |
0.434 |
11 |
C02 |
C |
C02 |
N |
Y |
N |
0 |
6.447 |
-0.692 |
0.722 |
12 |
N02 |
N |
N02 |
N |
N |
N |
0 |
7.325 |
-0.148 |
1.653 |
13 |
C03 |
C |
C03 |
N |
Y |
N |
0 |
6.76 |
-1.897 |
0.101 |
14 |
C04 |
C |
C04 |
N |
Y |
N |
0 |
5.877 |
-2.426 |
-0.823 |
15 |
C05 |
C |
C05 |
N |
Y |
N |
0 |
4.705 |
-1.733 |
-1.092 |
16 |
C07 |
C |
C07 |
N |
N |
N |
0 |
6.178 |
-3.73 |
-1.517 |
17 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
-0.001 |
0.546 |
0.004 |
18 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-1.169 |
1.236 |
-0.265 |
19 |
C29 |
C |
C29 |
N |
N |
N |
0 |
-2.438 |
0.478 |
-0.562 |
20 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-3.194 |
0.218 |
0.743 |
21 |
C26 |
C |
C26 |
N |
Y |
N |
0 |
-4.462 |
-0.539 |
0.446 |
22 |
N21 |
N |
N21 |
N |
Y |
N |
0 |
-5.32 |
-0.055 |
-0.432 |
23 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
-6.446 |
-0.687 |
-0.724 |
24 |
N22 |
N |
N22 |
N |
N |
N |
0 |
-7.321 |
-0.14 |
-1.656 |
25 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
-6.762 |
-1.893 |
-0.107 |
26 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
-5.882 |
-2.425 |
0.818 |
27 |
C27 |
C |
C27 |
N |
N |
N |
0 |
-6.187 |
-3.73 |
1.509 |
28 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
-4.709 |
-1.734 |
1.092 |
29 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.085 |
3.152 |
-0.493 |
30 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.091 |
3.148 |
0.492 |
31 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.063 |
1.057 |
1.245 |
32 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.189 |
-0.48 |
1.038 |
33 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.566 |
-0.363 |
-1.41 |
34 |
H6 |
H |
H6 |
N |
N |
N |
0 |
3.44 |
1.174 |
-1.203 |
35 |
H7 |
H |
H7 |
N |
N |
N |
0 |
7.111 |
0.692 |
2.088 |
36 |
H8 |
H |
H8 |
N |
N |
N |
0 |
8.151 |
-0.609 |
1.867 |
37 |
H9 |
H |
H9 |
N |
N |
N |
0 |
7.679 |
-2.412 |
0.338 |
38 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.995 |
-2.119 |
-1.809 |
39 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.771 |
-4.555 |
-0.933 |
40 |
H12 |
H |
H12 |
N |
N |
N |
0 |
5.724 |
-3.727 |
-2.508 |
41 |
H13 |
H |
H13 |
N |
N |
N |
0 |
7.258 |
-3.85 |
-1.612 |
42 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-0.002 |
-0.534 |
0.005 |
43 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.064 |
1.066 |
-1.233 |
44 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-2.191 |
-0.472 |
-1.035 |
45 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.568 |
-0.37 |
1.414 |
46 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-3.44 |
1.169 |
1.215 |
47 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-7.105 |
0.701 |
-2.089 |
48 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-8.147 |
-0.599 |
-1.873 |
49 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-7.681 |
-2.406 |
-0.347 |
50 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-5.779 |
-4.554 |
0.924 |
51 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-4.0 |
-2.125 |
1.806 |
52 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-5.735 |
-3.73 |
2.501 |
53 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-7.266 |
-3.849 |
1.601 |
1EV : Chemical Bonds
Total Number of Bonds: 55
1EV : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1EV |
4imw |
Bound ligand
|
2 |
1 |
1EV |
4imx |
Bound ligand
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2 |
1 |
1EV |
4ug7 |
Bound ligand
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1 |
1 |
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