![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
KK7 : Summary
Code ![](/pdbe/static/images/help.png)
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KK7
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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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N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
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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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C15 H13 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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279.297 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 |
c3nc(C(Nc2cc(c1n(cnn1)C)ccc2)=O)ccc3 |
SMILES
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CACTVS |
3.385 |
Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3 |
Canonical SMILES
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CACTVS |
3.385 |
Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H13N5O/c1-20-10-17-19-14(20)11-5-4-6-12(9-11)18-15(21)13-7-2-3-8-16-13/h2-10H,1H3,(H,18,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KMUXXLWWJGMJFW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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34 (21 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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2018-07-13
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Last modified at ![](/pdbe/static/images/help.png)
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2018-09-14
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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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KK7 : Atoms of Molecule
Total Number of Atoms: 34
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C01 |
C |
C1 |
N |
Y |
N |
0 |
5.507 |
0.562 |
0.613 |
2 |
C02 |
C |
C2 |
N |
Y |
N |
0 |
6.139 |
-0.606 |
0.217 |
3 |
N03 |
N |
N1 |
N |
Y |
N |
0 |
4.205 |
0.701 |
0.486 |
4 |
C04 |
C |
C3 |
N |
Y |
N |
0 |
3.448 |
-0.263 |
-0.022 |
5 |
C05 |
C |
C4 |
N |
Y |
N |
0 |
4.016 |
-1.464 |
-0.441 |
6 |
C06 |
C |
C5 |
N |
Y |
N |
0 |
5.386 |
-1.638 |
-0.319 |
7 |
C07 |
C |
C6 |
N |
N |
N |
0 |
1.986 |
-0.06 |
-0.146 |
8 |
N08 |
N |
N2 |
N |
N |
N |
0 |
1.43 |
1.099 |
0.257 |
9 |
C09 |
C |
C7 |
N |
Y |
N |
0 |
0.066 |
1.329 |
0.051 |
10 |
C10 |
C |
C8 |
N |
Y |
N |
0 |
-0.836 |
0.28 |
0.143 |
11 |
C11 |
C |
C9 |
N |
Y |
N |
0 |
-2.195 |
0.516 |
-0.063 |
12 |
C12 |
C |
C10 |
N |
Y |
N |
0 |
-2.638 |
1.805 |
-0.36 |
13 |
C13 |
C |
C11 |
N |
Y |
N |
0 |
-1.733 |
2.842 |
-0.45 |
14 |
C14 |
C |
C12 |
N |
Y |
N |
0 |
-0.386 |
2.611 |
-0.241 |
15 |
O15 |
O |
O1 |
N |
N |
N |
0 |
1.288 |
-0.94 |
-0.611 |
16 |
C16 |
C |
C13 |
N |
Y |
N |
0 |
-3.164 |
-0.599 |
0.034 |
17 |
N17 |
N |
N3 |
N |
Y |
N |
0 |
-4.517 |
-0.488 |
0.201 |
18 |
C18 |
C |
C14 |
N |
Y |
N |
0 |
-4.992 |
-1.763 |
0.233 |
19 |
N19 |
N |
N4 |
N |
Y |
N |
0 |
-3.97 |
-2.565 |
0.092 |
20 |
N20 |
N |
N5 |
N |
Y |
N |
0 |
-2.888 |
-1.882 |
-0.031 |
21 |
C21 |
C |
C15 |
N |
N |
N |
0 |
-5.295 |
0.747 |
0.321 |
22 |
H1 |
H |
H1 |
N |
N |
N |
0 |
6.09 |
1.366 |
1.036 |
23 |
H2 |
H |
H2 |
N |
N |
N |
0 |
7.209 |
-0.711 |
0.326 |
24 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.399 |
-2.247 |
-0.854 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
5.856 |
-2.558 |
-0.635 |
26 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.975 |
1.774 |
0.691 |
27 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.488 |
-0.715 |
0.374 |
28 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-3.69 |
1.991 |
-0.521 |
29 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.078 |
3.839 |
-0.681 |
30 |
H9 |
H |
H9 |
N |
N |
N |
0 |
0.317 |
3.428 |
-0.308 |
31 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-6.024 |
-2.058 |
0.353 |
32 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-5.524 |
1.131 |
-0.673 |
33 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-6.224 |
0.542 |
0.854 |
34 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.716 |
1.489 |
0.873 |
KK7 : Chemical Bonds
Total Number of Bonds: 36
KK7 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
KK7 |
6e2m ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724434856020) |
Bound ligand
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2 |
1 |
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