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7KW : Summary
Code
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7KW
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One-letter code
|
X
|
Molecule name
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N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
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Systematic names
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Formula
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C19 H15 N5
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Formal charge
|
0
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Molecular weight
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313.356 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc4 |
SMILES
|
CACTVS |
3.385 |
[nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4 |
Canonical SMILES
|
CACTVS |
3.385 |
[nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4ccccc4 |
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IUPAC InChI | InChI=1S/C19H15N5/c1-3-7-14(8-4-1)18-16(13-21-24-18)17-11-12-20-19(23-17)22-15-9-5-2-6-10-15/h1-13H,(H,21,24)(H,20,22,23) |
IUPAC InChI key | GHIDSWLDHRXNQM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (24 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
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No
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Standard parent
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Not Assigned
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Defined at
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2013-08-23
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Last modified at
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2014-09-05
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Status
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Released
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Obsoleted
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Not Assigned
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7KW : Atoms of Molecule
Total Number of Atoms: 39
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
1.562 |
3.727 |
0.056 |
2 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
1.096 |
2.758 |
0.926 |
3 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.64 |
1.49 |
0.907 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
2.66 |
1.185 |
0.009 |
5 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
3.126 |
2.165 |
-0.867 |
6 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.575 |
3.43 |
-0.839 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
3.249 |
-0.176 |
-0.016 |
8 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
2.53 |
-1.398 |
0.019 |
9 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
3.443 |
-2.411 |
-0.021 |
10 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
4.67 |
-1.858 |
-0.079 |
11 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
4.529 |
-0.465 |
-0.08 |
12 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
1.058 |
-1.548 |
0.088 |
13 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
0.479 |
-2.811 |
0.247 |
14 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
-0.899 |
-2.901 |
0.307 |
15 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-1.626 |
-1.798 |
0.211 |
16 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-1.051 |
-0.613 |
0.06 |
17 |
N4 |
N |
N4 |
N |
N |
N |
0 |
-1.847 |
0.516 |
-0.035 |
18 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
-3.239 |
0.387 |
-0.092 |
19 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
-4.05 |
1.325 |
0.534 |
20 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
-5.424 |
1.195 |
0.476 |
21 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-5.991 |
0.133 |
-0.204 |
22 |
N9 |
N |
N9 |
N |
Y |
N |
0 |
0.265 |
-0.481 |
0.004 |
23 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-5.186 |
-0.802 |
-0.828 |
24 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
-3.812 |
-0.675 |
-0.779 |
25 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.131 |
4.717 |
0.071 |
26 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.935 |
4.19 |
-1.516 |
27 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.305 |
2.996 |
1.623 |
28 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.917 |
1.934 |
-1.565 |
29 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.275 |
0.735 |
1.588 |
30 |
HA |
H |
HA |
N |
N |
N |
0 |
5.509 |
-2.343 |
-0.116 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.222 |
-3.468 |
-0.009 |
32 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.094 |
-3.695 |
0.322 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-1.379 |
-3.861 |
0.429 |
34 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.44 |
1.396 |
-0.062 |
35 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-3.608 |
2.154 |
1.066 |
36 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-3.184 |
-1.403 |
-1.271 |
37 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-6.056 |
1.923 |
0.962 |
38 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-7.066 |
0.033 |
-0.248 |
39 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-5.632 |
-1.631 |
-1.358 |
7KW : Chemical Bonds
Total Number of Bonds: 42
7KW : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
7KW |
4c3f |
Bound ligand
|
1 |
1 |
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