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JDE : Summary
Code ![](/pdbe/static/images/help.png)
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JDE
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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-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate
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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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C17 H15 N3 O3
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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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309.319 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 |
COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3 |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H15N3O3/c1-22-16-6-12(11-23-17(21)15-9-19-20-10-15)5-14(7-16)13-3-2-4-18-8-13/h2-10H,11H2,1H3,(H,19,20) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JWEGKKOSKAIWMV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (23 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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2019-02-19
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Last modified at ![](/pdbe/static/images/help.png)
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2019-09-13
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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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JDE : Atoms of Molecule
Total Number of Atoms: 38
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C10 |
C |
C1 |
N |
Y |
N |
0 |
4.25 |
-0.524 |
-1.532 |
2 |
N12 |
N |
N1 |
N |
Y |
N |
0 |
6.345 |
-1.017 |
-1.075 |
3 |
C13 |
C |
C2 |
N |
Y |
N |
0 |
5.772 |
-0.748 |
0.109 |
4 |
C15 |
C |
C3 |
N |
Y |
N |
0 |
-1.026 |
-0.171 |
0.755 |
5 |
C17 |
C |
C4 |
N |
Y |
N |
0 |
-3.252 |
-1.01 |
0.007 |
6 |
C20 |
C |
C5 |
N |
Y |
N |
0 |
-5.002 |
-3.077 |
-0.282 |
7 |
C21 |
C |
C6 |
N |
Y |
N |
0 |
-5.383 |
-1.818 |
-0.708 |
8 |
C22 |
C |
C7 |
N |
Y |
N |
0 |
-4.501 |
-0.76 |
-0.567 |
9 |
C01 |
C |
C8 |
N |
N |
N |
0 |
-3.263 |
3.868 |
-1.036 |
10 |
O02 |
O |
O1 |
N |
N |
N |
0 |
-1.975 |
3.667 |
-0.449 |
11 |
C03 |
C |
C9 |
N |
Y |
N |
0 |
-1.666 |
2.402 |
-0.059 |
12 |
C04 |
C |
C10 |
N |
Y |
N |
0 |
-0.432 |
2.136 |
0.518 |
13 |
C05 |
C |
C11 |
N |
Y |
N |
0 |
-0.114 |
0.852 |
0.917 |
14 |
C06 |
C |
C12 |
N |
N |
N |
0 |
1.233 |
0.568 |
1.532 |
15 |
O07 |
O |
O2 |
N |
N |
N |
0 |
2.178 |
0.217 |
0.486 |
16 |
C08 |
C |
C13 |
N |
N |
N |
0 |
3.437 |
-0.068 |
0.871 |
17 |
C09 |
C |
C14 |
N |
Y |
N |
0 |
4.449 |
-0.433 |
-0.135 |
18 |
N11 |
N |
N2 |
N |
Y |
N |
0 |
5.382 |
-0.872 |
-2.079 |
19 |
O14 |
O |
O3 |
N |
N |
N |
0 |
3.738 |
-0.025 |
2.047 |
20 |
C16 |
C |
C15 |
N |
Y |
N |
0 |
-2.269 |
0.088 |
0.182 |
21 |
C18 |
C |
C16 |
N |
Y |
N |
0 |
-2.946 |
-2.306 |
0.417 |
22 |
N19 |
N |
N3 |
N |
Y |
N |
0 |
-3.817 |
-3.282 |
0.262 |
23 |
H3 |
H |
H3 |
N |
N |
N |
0 |
6.255 |
-0.774 |
1.074 |
24 |
C23 |
C |
C17 |
N |
Y |
N |
0 |
-2.587 |
1.382 |
-0.226 |
25 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.322 |
-0.343 |
-2.054 |
26 |
H2 |
H |
H2 |
N |
N |
N |
0 |
7.272 |
-1.27 |
-1.211 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.775 |
-1.174 |
1.068 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-5.687 |
-3.905 |
-0.39 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-4.773 |
0.234 |
-0.891 |
30 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-6.357 |
-1.662 |
-1.148 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.036 |
3.585 |
-0.321 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.381 |
4.919 |
-1.301 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-3.354 |
3.255 |
-1.932 |
34 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.986 |
-2.512 |
0.866 |
35 |
H11 |
H |
H11 |
N |
N |
N |
0 |
0.282 |
2.935 |
0.656 |
36 |
H12 |
H |
H12 |
N |
N |
N |
0 |
1.586 |
1.454 |
2.058 |
37 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.144 |
-0.261 |
2.234 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-3.548 |
1.587 |
-0.674 |
JDE : Chemical Bonds
Total Number of Bonds: 40
JDE : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
JDE |
6qqq ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724309876153) |
Bound ligand
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2 |
1 |
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