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333 : Summary
Code ![](/pdbe/static/images/help.png)
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333
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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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4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE
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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 H14 N4 O4
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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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374.35 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 |
10.04 |
O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)ncc3)cc5OC4 |
SMILES
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CACTVS |
3.341 |
C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5 |
Canonical SMILES
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CACTVS |
3.341 |
C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XPXGYINSBORUMM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (28 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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2007-02-07
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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333 : Atoms of Molecule
Total Number of Atoms: 42
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C36 |
C |
C36 |
N |
Y |
N |
0 |
-1.631 |
-1.546 |
-1.186 |
2 |
C35 |
C |
C35 |
N |
Y |
N |
0 |
-2.54 |
-2.564 |
-0.981 |
3 |
O39 |
O |
O39 |
N |
N |
N |
0 |
-3.361 |
-3.102 |
-1.923 |
4 |
C38 |
C |
C38 |
N |
N |
N |
0 |
-4.06 |
-4.095 |
-1.145 |
5 |
O37 |
O |
O37 |
N |
N |
N |
0 |
-3.648 |
-4.13 |
0.237 |
6 |
C34 |
C |
C34 |
N |
Y |
N |
0 |
-2.704 |
-3.151 |
0.252 |
7 |
C33 |
C |
C33 |
N |
Y |
N |
0 |
-1.968 |
-2.753 |
1.35 |
8 |
C32 |
C |
C32 |
N |
Y |
N |
0 |
-1.041 |
-1.724 |
1.169 |
9 |
C31 |
C |
C31 |
N |
Y |
N |
0 |
-0.873 |
-1.124 |
-0.091 |
10 |
O28 |
O |
O28 |
N |
N |
N |
0 |
0.037 |
-0.122 |
-0.244 |
11 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
1.329 |
-0.475 |
-0.595 |
12 |
N22 |
N |
N22 |
N |
Y |
N |
0 |
1.569 |
-1.787 |
-0.754 |
13 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
2.262 |
0.518 |
-0.755 |
14 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
3.525 |
0.085 |
-1.105 |
15 |
N26 |
N |
N26 |
N |
Y |
N |
0 |
3.849 |
-1.213 |
-1.283 |
16 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
2.838 |
-2.082 |
-1.094 |
17 |
O17 |
O |
O17 |
N |
N |
N |
0 |
3.133 |
-3.414 |
-1.268 |
18 |
C14 |
C |
C14 |
N |
Y |
N |
0 |
2.108 |
-4.316 |
-1.078 |
19 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
1.896 |
-4.848 |
0.184 |
20 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
0.858 |
-5.76 |
0.377 |
21 |
C13 |
C |
C13 |
N |
Y |
N |
0 |
1.308 |
-4.673 |
-2.152 |
22 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
0.27 |
-5.584 |
-1.96 |
23 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
0.045 |
-6.128 |
-0.695 |
24 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
-0.984 |
-7.031 |
-0.504 |
25 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-1.325 |
-7.646 |
0.674 |
26 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-2.399 |
-8.446 |
0.364 |
27 |
NFE |
N |
NFE |
N |
Y |
N |
0 |
-2.728 |
-8.342 |
-0.964 |
28 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-1.861 |
-7.486 |
-1.457 |
29 |
H36 |
H |
H36 |
N |
N |
N |
0 |
-1.509 |
-1.089 |
-2.162 |
30 |
H381 |
H |
1H38 |
N |
N |
N |
0 |
-3.881 |
-5.08 |
-1.589 |
31 |
H382 |
H |
2H38 |
N |
N |
N |
0 |
-5.134 |
-3.88 |
-1.185 |
32 |
H33 |
H |
H33 |
N |
N |
N |
0 |
-2.101 |
-3.217 |
2.32 |
33 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-0.445 |
-1.387 |
2.014 |
34 |
H24 |
H |
H24 |
N |
N |
N |
0 |
2.037 |
1.568 |
-0.62 |
35 |
H25 |
H |
H25 |
N |
N |
N |
0 |
4.335 |
0.79 |
-1.256 |
36 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.525 |
-4.565 |
1.024 |
37 |
H16 |
H |
H16 |
N |
N |
N |
0 |
0.693 |
-6.175 |
1.369 |
38 |
H13 |
H |
H13 |
N |
N |
N |
0 |
1.478 |
-4.253 |
-3.14 |
39 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.356 |
-5.863 |
-2.804 |
40 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.793 |
-7.467 |
1.599 |
41 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.953 |
-9.092 |
1.03 |
42 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.817 |
-7.159 |
-2.488 |
333 : Chemical Bonds
Total Number of Bonds: 46
333 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
333 |
2orr ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724850266688) |
Bound ligand
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1 |
1 |
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