Chemical Components in the PDB

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17G : Summary

Code

17G

One-letter code

X

Molecule name

9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 9-(6-azanylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

Formula

C24 H15 F3 N4 O

Formal charge

0

Molecular weight

432.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(ccc1)N5C(=O)C=Cc4cnc3ccc(c2ccc(nc2)N)cc3c45
SMILES CACTVS 3.370 Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc5)N)C(F)(F)F
Canonical SMILES CACTVS 3.370 Nc1ccc(cn1)c2ccc3ncc4C=CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc5)N)C(F)(F)F

IUPAC InChI

InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)

IUPAC InChI key

GUXXEUUYCAYESJ-UHFFFAOYSA-N
17G

wwPDB Information

Atom count

47 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-25

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



17G : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C15 N Y N 0 1.586 1.742 1.241
2 C16 C C16 N Y N 0 1.044 2.025 0.0010
3 C18 C C18 N Y N 0 0.801 1.178 2.23
4 C19 C C19 N Y N 0 -1.076 1.179 0.737
5 C20 C C20 N Y N 0 -0.283 1.74 -0.256
6 C21 C C21 N Y N 0 -0.528 0.896 1.982
7 C23 C C23 N Y N 0 -2.782 -0.349 0.037
8 C24 C C24 N N N 0 1.904 2.634 -1.076
9 C25 C C25 N Y N 0 -1.826 -1.369 -0.177
10 C26 C C26 N Y N 0 -4.131 -0.647 -0.21
11 C27 C C27 N N N 0 -3.356 1.845 0.677
12 C29 C C29 N Y N 0 -2.27 -2.636 -0.628
13 C30 C C30 N Y N 0 -0.463 -1.148 0.047
14 C31 C C31 N N N 0 -5.111 0.356 -0.0040
15 C32 C C32 N N N 0 -4.719 1.581 0.433
16 C33 C C33 N Y N 0 0.44 -2.174 -0.177
17 C34 C C34 N Y N 0 -4.482 -1.933 -0.662
18 C35 C C35 N Y N 0 -1.329 -3.656 -0.845
19 C36 C C36 N Y N 0 -0.0070 -3.426 -0.623
20 C37 C C37 N Y N 0 1.887 -1.948 0.057
21 C38 C C38 N Y N 0 2.686 -2.964 0.595
22 C39 C C39 N Y N 0 2.468 -0.721 -0.25
23 C40 C C40 N Y N 0 4.028 -2.708 0.796
24 C41 C C41 N Y N 0 4.539 -1.457 0.458
25 F1 F F1 N N N 0 1.449 2.214 -2.33
26 F2 F F2 N N N 0 3.231 2.225 -0.9
27 F3 F F3 N N N 0 1.832 4.029 -0.997
28 H1 H H1 N N N 0 -1.141 0.456 2.754
29 H10 H H10 N N N 0 -1.656 -4.626 -1.189
30 H11 H H11 N N N 0 1.86 0.07 -0.661
31 H12 H H12 N N N 0 2.263 -3.925 0.848
32 H13 H H13 N N N 0 4.674 -3.468 1.209
33 H14 H H14 N N N 0 6.467 -1.875 1.029
34 H15 H H15 N N N 0 6.25 -0.322 0.425
35 H2 H H2 N N N 0 1.228 0.958 3.197
36 H3 H H3 N N N 0 2.625 1.962 1.438
37 H4 H H4 N N N 0 -0.705 1.957 -1.226
38 H5 H H5 N N N 0 -5.455 2.355 0.595
39 H6 H H6 N N N 0 -6.154 0.148 -0.188
40 H7 H H7 N N N 0 -5.52 -2.162 -0.855
41 H8 H H8 N N N 0 -0.118 -0.184 0.39
42 H9 H H9 N N N 0 0.707 -4.217 -0.794
43 N10 N N10 N Y N 0 3.754 -0.516 -0.043
44 N43 N N43 N N N 0 5.888 -1.191 0.657
45 N8 N N8 N N N 0 -2.422 0.894 0.482
46 N9 N N9 N Y N 0 -3.575 -2.856 -0.851
47 O5 O O5 N N N 0 -3.019 2.947 1.074



17G : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C34 N9 C N doub 1.31 N Y
2 C34 C26 C C sing 1.41 N Y
3 N9 C29 N C sing 1.34 N Y
4 C31 C26 C C sing 1.42 N N
5 C31 C32 C C doub 1.36 N N
6 C26 C23 C C doub 1.4 N Y
7 C32 C27 C C sing 1.41 N N
8 C29 C35 C C doub 1.4 N Y
9 C29 C25 C C sing 1.42 N Y
10 C35 C36 C C sing 1.36 N Y
11 C23 C25 C C sing 1.41 N Y
12 C23 N8 C N sing 1.37 N N
13 C25 C30 C C doub 1.4 N Y
14 C27 N8 C N sing 1.35 N N
15 C27 O5 C O doub 1.22 N N
16 N8 C19 N C sing 1.4 N N
17 C36 C33 C C doub 1.4 N Y
18 C30 C33 C C sing 1.39 N Y
19 C33 C37 C C sing 1.48 N N
20 C19 C21 C C doub 1.39 N Y
21 C19 C20 C C sing 1.39 N Y
22 C21 C18 C C sing 1.38 N Y
23 C20 C16 C C doub 1.38 N Y
24 C37 C39 C C doub 1.39 N Y
25 C37 C38 C C sing 1.4 N Y
26 C39 N10 C N sing 1.32 N Y
27 C18 C15 C C doub 1.38 N Y
28 C38 C40 C C doub 1.38 N Y
29 C16 C15 C C sing 1.38 N Y
30 C16 C24 C C sing 1.51 N N
31 N10 C41 N C doub 1.32 N Y
32 F1 C24 F C sing 1.4 N N
33 C24 F3 C F sing 1.4 N N
34 C24 F2 C F sing 1.4 N N
35 C40 C41 C C sing 1.39 N Y
36 C41 N43 C N sing 1.39 N N
37 C21 H1 C H sing 1.08 N N
38 C18 H2 C H sing 1.08 N N
39 C15 H3 C H sing 1.08 N N
40 C20 H4 C H sing 1.08 N N
41 C32 H5 C H sing 1.08 N N
42 C31 H6 C H sing 1.08 N N
43 C34 H7 C H sing 1.08 N N
44 C30 H8 C H sing 1.08 N N
45 C36 H9 C H sing 1.08 N N
46 C35 H10 C H sing 1.08 N N
47 C39 H11 C H sing 1.08 N N
48 C38 H12 C H sing 1.08 N N
49 C40 H13 C H sing 1.08 N N
50 N43 H14 N H sing 0.97 N N
51 N43 H15 N H sing 0.97 N N



17G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
17G 4jsx Open in New Window Bound ligand 2 1