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1KS : Summary
Code
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1KS
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One-letter code
|
X
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Molecule name
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4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
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Systematic names
|
|
Formula
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C26 H24 F4 N6 O
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Formal charge
|
0
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Molecular weight
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512.502 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
FC(F)(F)c1cc(F)ccc1C(=O)N(C)C5CCN(c4nnc(c2ccnn2C)c3ccccc34)CC5 |
SMILES
|
CACTVS |
3.370 |
Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F |
Canonical SMILES
|
CACTVS |
3.370 |
Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(F)cc4C(F)(F)F)c5ccccc25 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)F |
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IUPAC InChI | InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3 |
IUPAC InChI key | SZBGQDXLNMELTB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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61 (37 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-03-12
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Last modified at
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2013-04-19
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Status
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Released
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Obsoleted
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Not Assigned
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1KS : Atoms of Molecule
Total Number of Atoms: 61
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
F1 |
F |
F1 |
N |
N |
N |
0 |
-5.097 |
-4.453 |
0.096 |
2 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-4.635 |
-3.186 |
0.178 |
3 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-3.595 |
1.538 |
1.31 |
4 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.267 |
1.239 |
-0.445 |
5 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-1.674 |
2.569 |
-0.282 |
6 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-0.671 |
2.823 |
-1.41 |
7 |
C12 |
C |
C12 |
N |
N |
N |
0 |
0.46 |
1.796 |
-1.322 |
8 |
C13 |
C |
C13 |
N |
N |
N |
0 |
0.191 |
1.622 |
1.08 |
9 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-0.948 |
2.644 |
1.063 |
10 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
2.235 |
1.084 |
0.048 |
11 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
3.534 |
1.641 |
0.083 |
12 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
4.632 |
0.745 |
0.149 |
13 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
5.934 |
1.247 |
0.186 |
14 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
6.131 |
2.598 |
0.159 |
15 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-5.506 |
-2.121 |
0.008 |
16 |
F2 |
F |
F2 |
N |
N |
N |
0 |
-7.277 |
-0.157 |
-0.335 |
17 |
N2 |
N |
N2 |
N |
N |
N |
0 |
1.124 |
1.909 |
-0.017 |
18 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
5.054 |
3.478 |
0.094 |
19 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
3.77 |
3.019 |
0.057 |
20 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
4.331 |
-0.685 |
0.175 |
21 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
5.413 |
-1.686 |
0.243 |
22 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
6.317 |
-1.846 |
1.271 |
23 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
7.162 |
-2.902 |
0.932 |
24 |
C26 |
C |
C26 |
N |
N |
N |
0 |
5.0 |
-2.832 |
-1.966 |
25 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-5.04 |
-0.826 |
0.092 |
26 |
F3 |
F |
F3 |
N |
N |
N |
0 |
-5.571 |
1.107 |
-1.179 |
27 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
3.06 |
-1.059 |
0.136 |
28 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-5.989 |
0.331 |
-0.092 |
29 |
F4 |
F |
F4 |
N |
N |
N |
0 |
-5.997 |
1.116 |
1.066 |
30 |
N4 |
N |
N4 |
N |
Y |
N |
0 |
2.088 |
-0.228 |
0.072 |
31 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-3.689 |
-0.588 |
0.348 |
32 |
N5 |
N |
N5 |
N |
Y |
N |
0 |
6.803 |
-3.367 |
-0.238 |
33 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-2.815 |
-1.665 |
0.519 |
34 |
N6 |
N |
N6 |
N |
Y |
N |
0 |
5.704 |
-2.631 |
-0.698 |
35 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.293 |
-2.955 |
0.438 |
36 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-3.184 |
0.797 |
0.439 |
37 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-1.863 |
0.389 |
-1.568 |
38 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-2.46 |
3.324 |
-0.316 |
39 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.173 |
2.729 |
-2.373 |
40 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.259 |
3.828 |
-1.311 |
41 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.049 |
0.793 |
-1.435 |
42 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.184 |
1.984 |
-2.115 |
43 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.72 |
1.683 |
2.032 |
44 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.219 |
0.62 |
0.956 |
45 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-0.54 |
3.646 |
1.201 |
46 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.648 |
2.422 |
1.868 |
47 |
H10 |
H |
H10 |
N |
N |
N |
0 |
6.777 |
0.574 |
0.236 |
48 |
H11 |
H |
H11 |
N |
N |
N |
0 |
7.137 |
2.989 |
0.188 |
49 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-6.552 |
-2.306 |
-0.19 |
50 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.239 |
4.543 |
0.074 |
51 |
H14 |
H |
H14 |
N |
N |
N |
0 |
2.944 |
3.713 |
0.007 |
52 |
H15 |
H |
H15 |
N |
N |
N |
0 |
6.362 |
-1.26 |
2.177 |
53 |
H16 |
H |
H16 |
N |
N |
N |
0 |
7.978 |
-3.273 |
1.533 |
54 |
H17 |
H |
H17 |
N |
N |
N |
0 |
4.135 |
-3.475 |
-1.803 |
55 |
H18 |
H |
H18 |
N |
N |
N |
0 |
4.669 |
-1.869 |
-2.355 |
56 |
H19 |
H |
H19 |
N |
N |
N |
0 |
5.671 |
-3.302 |
-2.685 |
57 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-1.769 |
-1.487 |
0.717 |
58 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-2.619 |
-3.789 |
0.574 |
59 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-1.089 |
-0.304 |
-1.24 |
60 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-2.725 |
-0.173 |
-1.927 |
61 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-1.475 |
1.013 |
-2.374 |
1KS : Chemical Bonds
Total Number of Bonds: 65
1KS : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1KS |
4jkv |
Bound ligand
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2 |
1 |
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