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KU8 : Summary
Code ![](/pdbe/static/images/help.png)
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KU8
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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-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-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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C21 H21 F N4 O2
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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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380.415 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 |
O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34 |
SMILES
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CACTVS |
3.341 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F |
Canonical SMILES
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CACTVS |
3.341 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HGEPGGJUGUMFHT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (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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2008-01-31
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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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KU8 : Atoms of Molecule
Total Number of Atoms: 49
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1N |
C |
C1N |
N |
N |
N |
0 |
-4.513 |
-0.678 |
-1.938 |
2 |
C1K |
C |
C1K |
N |
N |
N |
0 |
-5.871 |
-0.451 |
-1.227 |
3 |
C1L |
C |
C1L |
N |
N |
N |
0 |
-6.148 |
-1.575 |
-0.312 |
4 |
N1R |
N |
N1R |
N |
N |
N |
0 |
-5.173 |
-1.727 |
0.768 |
5 |
C1M |
C |
C1M |
N |
N |
N |
0 |
-4.067 |
-2.558 |
0.344 |
6 |
C1O |
C |
C1O |
N |
N |
N |
0 |
-2.923 |
-1.67 |
-0.182 |
7 |
N2B |
N |
N2B |
N |
N |
N |
0 |
-3.437 |
-0.539 |
-0.981 |
8 |
C1T |
C |
C1T |
N |
N |
N |
0 |
-2.88 |
0.677 |
-0.81 |
9 |
O1A |
O |
O1A |
N |
N |
N |
0 |
-3.23 |
1.609 |
-1.507 |
10 |
C1W |
C |
C1W |
N |
Y |
N |
0 |
-1.843 |
0.875 |
0.222 |
11 |
C1J |
C |
C1J |
N |
Y |
N |
0 |
-0.717 |
0.05 |
0.254 |
12 |
C1V |
C |
C1V |
N |
Y |
N |
0 |
-1.981 |
1.894 |
1.171 |
13 |
F1C |
F |
F1C |
N |
N |
N |
0 |
-3.064 |
2.7 |
1.146 |
14 |
C1G |
C |
C1G |
N |
Y |
N |
0 |
-1.005 |
2.072 |
2.134 |
15 |
C1F |
C |
C1F |
N |
Y |
N |
0 |
0.103 |
1.247 |
2.16 |
16 |
C1U |
C |
C1U |
N |
Y |
N |
0 |
0.248 |
0.24 |
1.221 |
17 |
C1P |
C |
C1P |
N |
N |
N |
0 |
1.463 |
-0.65 |
1.255 |
18 |
C1X |
C |
C1X |
N |
N |
N |
0 |
2.552 |
-0.046 |
0.406 |
19 |
C1Z |
C |
C1Z |
N |
Y |
N |
0 |
3.841 |
-0.726 |
0.277 |
20 |
C1H |
C |
C1H |
N |
Y |
N |
0 |
4.103 |
-1.936 |
0.922 |
21 |
C1D |
C |
C1D |
N |
Y |
N |
0 |
5.332 |
-2.536 |
0.768 |
22 |
C1E |
C |
C1E |
N |
Y |
N |
0 |
6.314 |
-1.952 |
-0.022 |
23 |
C1I |
C |
C1I |
N |
Y |
N |
0 |
6.079 |
-0.758 |
-0.668 |
24 |
C2A |
C |
C2A |
N |
Y |
N |
0 |
4.841 |
-0.132 |
-0.526 |
25 |
C1Y |
C |
C1Y |
N |
N |
N |
0 |
4.534 |
1.14 |
-1.191 |
26 |
O1B |
O |
O1B |
N |
N |
N |
0 |
5.363 |
1.69 |
-1.894 |
27 |
N1S |
N |
N1S |
N |
N |
N |
0 |
3.314 |
1.689 |
-1.009 |
28 |
N1Q |
N |
N1Q |
N |
N |
N |
0 |
2.345 |
1.077 |
-0.214 |
29 |
H1N |
H |
H1N |
N |
N |
N |
0 |
-4.49 |
-1.679 |
-2.367 |
30 |
H1NA |
H |
H1NA |
N |
N |
N |
0 |
-4.391 |
0.06 |
-2.731 |
31 |
H1K |
H |
H1K |
N |
N |
N |
0 |
-5.833 |
0.478 |
-0.659 |
32 |
H1KA |
H |
H1KA |
N |
N |
N |
0 |
-6.664 |
-0.387 |
-1.972 |
33 |
H1L |
H |
H1L |
N |
N |
N |
0 |
-7.133 |
-1.427 |
0.13 |
34 |
H1LA |
H |
H1LA |
N |
N |
N |
0 |
-6.168 |
-2.497 |
-0.892 |
35 |
HN1R |
H |
HN1R |
N |
N |
N |
0 |
-4.848 |
-0.828 |
1.091 |
36 |
H1OA |
H |
H1OA |
N |
N |
N |
0 |
-2.261 |
-2.273 |
-0.803 |
37 |
H1M |
H |
H1M |
N |
N |
N |
0 |
-3.71 |
-3.147 |
1.189 |
38 |
H1MA |
H |
H1MA |
N |
N |
N |
0 |
-4.399 |
-3.228 |
-0.449 |
39 |
H1O |
H |
H1O |
N |
N |
N |
0 |
-2.357 |
-1.28 |
0.665 |
40 |
H1J |
H |
H1J |
N |
N |
N |
0 |
-0.602 |
-0.736 |
-0.478 |
41 |
H1PA |
H |
H1PA |
N |
N |
N |
0 |
1.203 |
-1.634 |
0.866 |
42 |
H1G |
H |
H1G |
N |
N |
N |
0 |
-1.109 |
2.858 |
2.867 |
43 |
H1F |
H |
H1F |
N |
N |
N |
0 |
0.863 |
1.39 |
2.915 |
44 |
H1P |
H |
H1P |
N |
N |
N |
0 |
1.814 |
-0.747 |
2.282 |
45 |
H1I |
H |
H1I |
N |
N |
N |
0 |
6.848 |
-0.31 |
-1.28 |
46 |
H1H |
H |
H1H |
N |
N |
N |
0 |
3.346 |
-2.398 |
1.539 |
47 |
H1D |
H |
H1D |
N |
N |
N |
0 |
5.536 |
-3.472 |
1.267 |
48 |
H1E |
H |
H1E |
N |
N |
N |
0 |
7.272 |
-2.438 |
-0.13 |
49 |
HN1S |
H |
HN1S |
N |
N |
N |
0 |
3.105 |
2.529 |
-1.446 |
KU8 : Chemical Bonds
Total Number of Bonds: 52
KU8 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
KU8 |
3c49 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724717977859) |
Bound ligand
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1 |
1 |
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