Chemical Components in the PDB

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1KS : Summary

Code

1KS

One-letter code

X

Molecule name

4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.6 4-fluoranyl-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

Formula

C26 H24 F4 N6 O

Formal charge

0

Molecular weight

512.502 Da

SMILES

TypeProgramVersionDescriptor
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

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
1KS

wwPDB Information

Atom count

61 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-12

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



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 0.0080
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 0.0070
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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N5 C25 N C doub 1.31 N Y
2 N5 N6 N N sing 1.4 N Y
3 F2 C4 F C sing 1.4 N N
4 F4 C4 F C sing 1.4 N N
5 C26 N6 C N sing 1.46 N N
6 C25 C24 C C sing 1.39 N Y
7 N6 C23 N C sing 1.36 N Y
8 F1 C1 F C sing 1.35 N N
9 C2 C1 C C doub 1.39 N Y
10 C2 C3 C C sing 1.38 N Y
11 C9 N1 C N sing 1.47 N N
12 C4 C3 C C sing 1.51 N N
13 C4 F3 C F sing 1.4 N N
14 N3 N4 N N doub 1.28 N Y
15 N3 C22 N C sing 1.33 N Y
16 C1 C7 C C sing 1.39 N Y
17 C24 C23 C C doub 1.38 N Y
18 C23 C22 C C sing 1.48 N N
19 C3 C5 C C doub 1.4 N Y
20 N4 C15 N C sing 1.32 N Y
21 C14 C13 C C sing 1.53 N N
22 C14 C10 C C sing 1.53 N N
23 C22 C17 C C doub 1.46 N Y
24 C7 C6 C C doub 1.38 N Y
25 N1 C10 N C sing 1.47 N N
26 N1 C8 N C sing 1.35 N N
27 C5 C6 C C sing 1.4 N Y
28 C5 C8 C C sing 1.48 N N
29 C13 N2 C N sing 1.47 N N
30 C10 C11 C C sing 1.53 N N
31 C8 O1 C O doub 1.22 N N
32 C15 N2 C N sing 1.39 N N
33 C15 C16 C C doub 1.41 N Y
34 C17 C16 C C sing 1.42 N Y
35 C17 C18 C C sing 1.4 N Y
36 N2 C12 N C sing 1.47 N N
37 C11 C12 C C sing 1.53 N N
38 C16 C21 C C sing 1.4 N Y
39 C18 C19 C C doub 1.37 N Y
40 C21 C20 C C doub 1.36 N Y
41 C19 C20 C C sing 1.39 N Y
42 C10 H1 C H sing 1.09 N N
43 C11 H2 C H sing 1.09 N N
44 C11 H3 C H sing 1.09 N N
45 C12 H4 C H sing 1.09 N N
46 C12 H5 C H sing 1.09 N N
47 C13 H6 C H sing 1.09 N N
48 C13 H7 C H sing 1.09 N N
49 C14 H8 C H sing 1.09 N N
50 C14 H9 C H sing 1.09 N N
51 C18 H10 C H sing 1.08 N N
52 C19 H11 C H sing 1.08 N N
53 C2 H12 C H sing 1.08 N N
54 C20 H13 C H sing 1.08 N N
55 C21 H14 C H sing 1.08 N N
56 C24 H15 C H sing 1.08 N N
57 C25 H16 C H sing 1.08 N N
58 C26 H17 C H sing 1.09 N N
59 C26 H18 C H sing 1.09 N N
60 C26 H19 C H sing 1.09 N N
61 C6 H20 C H sing 1.08 N N
62 C7 H21 C H sing 1.08 N N
63 C9 H22 C H sing 1.09 N N
64 C9 H23 C H sing 1.09 N N
65 C9 H24 C H sing 1.09 N N



1KS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1KS 4jkv Open in New Window Bound ligand 2 1