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JPH : Summary
Code ![](/pdbe/static/images/help.png)
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JPH
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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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2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one
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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 H17 N5 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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339.349 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 |
CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4 |
Canonical SMILES
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CACTVS |
3.385 |
CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HUPUXSMUAITIDA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (25 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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2019-03-14
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-14
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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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JPH : 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 |
N1 |
N |
N1 |
N |
N |
N |
0 |
4.804 |
0.853 |
-0.337 |
2 |
N3 |
N |
N2 |
N |
N |
N |
0 |
5.378 |
-1.151 |
0.668 |
3 |
C4 |
C |
C1 |
N |
N |
N |
0 |
6.688 |
-0.786 |
0.747 |
4 |
C5 |
C |
C2 |
N |
N |
N |
0 |
7.066 |
0.424 |
0.275 |
5 |
C6 |
C |
C3 |
N |
N |
N |
0 |
6.081 |
1.271 |
-0.287 |
6 |
CAU |
C |
C4 |
N |
Y |
N |
0 |
-3.788 |
-0.744 |
-0.394 |
7 |
CAT |
C |
C5 |
N |
Y |
N |
0 |
-5.102 |
-0.445 |
-0.076 |
8 |
OAV |
O |
O1 |
N |
N |
N |
0 |
-6.078 |
-1.352 |
-0.355 |
9 |
CAW |
C |
C6 |
N |
N |
N |
0 |
-7.331 |
-1.177 |
0.315 |
10 |
CAX |
C |
C7 |
N |
N |
N |
0 |
-7.724 |
0.303 |
0.218 |
11 |
OAY |
O |
O2 |
N |
N |
N |
0 |
-6.698 |
1.081 |
0.844 |
12 |
CAS |
C |
C8 |
N |
Y |
N |
0 |
-5.412 |
0.773 |
0.52 |
13 |
CAR |
C |
C9 |
N |
Y |
N |
0 |
-4.405 |
1.689 |
0.793 |
14 |
CAQ |
C |
C10 |
N |
Y |
N |
0 |
-3.095 |
1.395 |
0.476 |
15 |
CAP |
C |
C11 |
N |
Y |
N |
0 |
-2.778 |
0.173 |
-0.114 |
16 |
CAM |
C |
C12 |
N |
Y |
N |
0 |
-1.368 |
-0.145 |
-0.454 |
17 |
CAL |
C |
C13 |
N |
Y |
N |
0 |
-0.266 |
0.607 |
-0.168 |
18 |
NAN |
N |
N3 |
N |
Y |
N |
0 |
-0.92 |
-1.236 |
-1.101 |
19 |
NAO |
N |
N4 |
N |
Y |
N |
0 |
0.359 |
-1.157 |
-1.209 |
20 |
NAK |
N |
N5 |
N |
Y |
N |
0 |
0.791 |
-0.074 |
-0.666 |
21 |
CAJ |
C |
C14 |
N |
N |
N |
0 |
2.192 |
0.349 |
-0.596 |
22 |
CAI |
C |
C15 |
N |
N |
N |
0 |
3.026 |
-0.756 |
0.054 |
23 |
C2 |
C |
C16 |
N |
N |
N |
0 |
4.467 |
-0.321 |
0.127 |
24 |
CAA |
C |
C17 |
N |
N |
N |
0 |
7.704 |
-1.72 |
1.354 |
25 |
O6 |
O |
O3 |
N |
N |
N |
0 |
6.387 |
2.37 |
-0.724 |
26 |
H1 |
H |
H1 |
N |
N |
N |
0 |
8.099 |
0.738 |
0.326 |
27 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.545 |
-1.69 |
-0.856 |
28 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-8.093 |
-1.792 |
-0.164 |
29 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-7.232 |
-1.464 |
1.362 |
30 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-7.816 |
0.591 |
-0.83 |
31 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-8.673 |
0.466 |
0.729 |
32 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.649 |
2.636 |
1.25 |
33 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.315 |
2.11 |
0.689 |
34 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-0.243 |
1.554 |
0.351 |
35 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.564 |
0.541 |
-1.602 |
36 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.267 |
1.259 |
-0.001 |
37 |
H13 |
H |
H13 |
N |
N |
N |
0 |
2.654 |
-0.948 |
1.061 |
38 |
H14 |
H |
H14 |
N |
N |
N |
0 |
2.951 |
-1.666 |
-0.541 |
39 |
H15 |
H |
H15 |
N |
N |
N |
0 |
8.12 |
-2.359 |
0.576 |
40 |
H16 |
H |
H16 |
N |
N |
N |
0 |
8.503 |
-1.138 |
1.813 |
41 |
H17 |
H |
H17 |
N |
N |
N |
0 |
7.222 |
-2.337 |
2.112 |
42 |
H18 |
H |
H18 |
N |
N |
N |
0 |
5.099 |
-2.017 |
1.004 |
JPH : Chemical Bonds
Total Number of Bonds: 45
JPH : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
JPH |
6r1p ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724263658542) |
Bound ligand
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1 |
1 |
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