Chemical Components in the PDB

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KU8 : Summary

Code

KU8

One-letter code

X

Molecule name

4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
OpenEye OEToolkits 1.5.0 4-[[3-(1,4-diazepan-1-ylcarbonyl)-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one

Formula

C21 H21 F N4 O2

Formal charge

0

Molecular weight

380.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
SMILES CACTVS 3.341 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
Canonical SMILES CACTVS 3.341 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F

IUPAC InChI

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

HGEPGGJUGUMFHT-UHFFFAOYSA-N
KU8

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1N C1K C C sing 1.55 N N
2 C1N N2B C N sing 1.45 N N
3 C1K C1L C C sing 1.48 N N
4 C1L N1R C N sing 1.46 N N
5 N1R C1M N C sing 1.45 N N
6 C1M C1O C C sing 1.54 N N
7 C1O N2B C N sing 1.48 N N
8 N2B C1T N C sing 1.35 N N
9 C1T O1A C O doub 1.22 N N
10 C1T C1W C C sing 1.48 N N
11 C1W C1J C C doub 1.4 N Y
12 C1W C1V C C sing 1.4 N Y
13 C1J C1U C C sing 1.38 N Y
14 C1V F1C C F sing 1.35 N N
15 C1V C1G C C doub 1.38 N Y
16 C1G C1F C C sing 1.38 N Y
17 C1F C1U C C doub 1.38 N Y
18 C1U C1P C C sing 1.51 N N
19 C1P C1X C C sing 1.51 N N
20 C1X C1Z C C sing 1.46 N N
21 C1X N1Q C N doub 1.3 N N
22 C1Z C1H C C doub 1.4 N Y
23 C1Z C2A C C sing 1.41 N Y
24 C1H C1D C C sing 1.38 N Y
25 C1D C1E C C doub 1.39 N Y
26 C1E C1I C C sing 1.38 N Y
27 C1I C2A C C doub 1.39 N Y
28 C2A C1Y C C sing 1.47 N N
29 C1Y O1B C O doub 1.22 N N
30 C1Y N1S C N sing 1.35 N N
31 N1S N1Q N N sing 1.39 N N
32 C1N H1N C H sing 1.09 N N
33 C1N H1NA C H sing 1.09 N N
34 C1K H1K C H sing 1.09 N N
35 C1K H1KA C H sing 1.09 N N
36 C1L H1L C H sing 1.09 N N
37 C1L H1LA C H sing 1.09 N N
38 N1R HN1R N H sing 1.01 N N
39 C1M H1M C H sing 1.09 N N
40 C1M H1MA C H sing 1.09 N N
41 C1O H1O C H sing 1.09 N N
42 C1O H1OA C H sing 1.09 N N
43 C1J H1J C H sing 1.08 N N
44 C1G H1G C H sing 1.08 N N
45 C1F H1F C H sing 1.08 N N
46 C1P H1P C H sing 1.09 N N
47 C1P H1PA C H sing 1.09 N N
48 C1H H1H C H sing 1.08 N N
49 C1D H1D C H sing 1.08 N N
50 C1E H1E C H sing 1.08 N N
51 C1I H1I C H sing 1.08 N N
52 N1S HN1S N H sing 0.97 N N



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 Bound ligand 1 1