Chemical Components in the PDB

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EC9 : Summary

Code

EC9

One-letter code

X

Molecule name

N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide

Formula

C16 H14 N4 O2

Formal charge

0

Molecular weight

294.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(c2cccc(c2n1)O)Nc3ccccn3
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(c2cccc(c2n1)O)Nc3ccccn3

IUPAC InChI

InChI=1S/C16H14N4O2/c1-10(21)18-15-9-12(19-14-7-2-3-8-17-14)11-5-4-6-13(22)16(11)20-15/h2-9,22H,1H3,(H2,17,18,19,20,21)

IUPAC InChI key

PWXUANZRXPWYEG-UHFFFAOYSA-N
EC9

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-10

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned



EC9 : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 1.115 -1.958 0.643
2 C14 C C2 N Y N 0 2.875 0.777 0.412
3 C15 C C3 N Y N 0 2.644 0.438 -0.917
4 C16 C C4 N Y N 0 3.692 0.496 -1.818
5 C17 C C5 N Y N 0 4.941 0.893 -1.358
6 C18 C C6 N Y N 0 5.099 1.215 -0.025
7 C19 C C7 N N N 0 -3.88 1.77 -0.271
8 C2 C C8 N Y N 0 0.741 -3.226 0.314
9 C21 C C9 N N N 0 -4.883 2.872 -0.5
10 C3 C C10 N Y N 0 -0.556 -3.501 -0.107
11 C4 C C11 N Y N 0 -1.494 -2.498 -0.201
12 C5 C C12 N Y N 0 -1.135 -1.177 0.133
13 C6 C C13 N Y N 0 0.185 -0.912 0.564
14 C7 C C14 N Y N 0 0.545 0.417 0.9
15 C8 C C15 N Y N 0 -0.421 1.399 0.789
16 C9 C C16 N Y N 0 -1.704 1.06 0.356
17 N10 N N1 N Y N 0 -2.027 -0.182 0.057
18 N12 N N2 N N N 0 -2.67 2.057 0.247
19 N13 N N3 N N N 0 1.831 0.723 1.329
20 N22 N N4 N Y N 0 4.082 1.145 0.814
21 H2 H H2 N N N 0 1.66 0.133 -1.241
22 O11 O O1 N N N 0 -2.757 -2.78 -0.615
23 O20 O O2 N N N 0 -4.162 0.625 -0.555
24 H1 H H1 N N N 0 2.126 -1.759 0.968
25 H3 H H3 N N N 0 3.543 0.238 -2.856
26 H4 H H4 N N N 0 5.78 0.948 -2.035
27 H5 H H5 N N N 0 6.068 1.524 0.338
28 H6 H H6 N N N 0 1.461 -4.028 0.38
29 H7 H H7 N N N 0 -5.796 2.451 -0.922
30 H8 H H8 N N N 0 -5.112 3.357 0.449
31 H9 H H9 N N N 0 -4.467 3.604 -1.192
32 H10 H H10 N N N 0 -0.831 -4.514 -0.363
33 H11 H H11 N N N 0 -0.184 2.424 1.037
34 H12 H H12 N N N 0 -2.471 2.959 0.545
35 H13 H H13 N N N 0 2.0 0.899 2.268
36 H14 H H14 N N N 0 -3.364 -3.008 0.103



EC9 : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 C19 C C sing 1.51 N N
2 C19 O20 C O doub 1.21 N N
3 C19 N12 C N sing 1.35 N N
4 C18 C17 C C doub 1.38 N Y
5 C18 N22 C N sing 1.32 N Y
6 C17 C16 C C sing 1.39 N Y
7 N12 C9 N C sing 1.39 N N
8 N22 C14 N C doub 1.32 N Y
9 C9 C8 C C sing 1.4 N Y
10 C9 N10 C N doub 1.32 N Y
11 C16 C15 C C doub 1.38 N Y
12 C8 C7 C C doub 1.38 N Y
13 C14 C15 C C sing 1.39 N Y
14 C14 N13 C N sing 1.39 N N
15 N10 C5 N C sing 1.34 N Y
16 C7 N13 C N sing 1.39 N N
17 C7 C6 C C sing 1.42 N Y
18 C5 C6 C C sing 1.41 N Y
19 C5 C4 C C doub 1.41 N Y
20 C6 C1 C C doub 1.4 N Y
21 O11 C4 O C sing 1.36 N N
22 C4 C3 C C sing 1.38 N Y
23 C1 C2 C C sing 1.36 N Y
24 C3 C2 C C doub 1.39 N Y
25 C1 H1 C H sing 1.08 N N
26 C15 H2 C H sing 1.08 N N
27 C16 H3 C H sing 1.08 N N
28 C17 H4 C H sing 1.08 N N
29 C18 H5 C H sing 1.08 N N
30 C2 H6 C H sing 1.08 N N
31 C21 H7 C H sing 1.09 N N
32 C21 H8 C H sing 1.09 N N
33 C21 H9 C H sing 1.09 N N
34 C3 H10 C H sing 1.08 N N
35 C8 H11 C H sing 1.08 N N
36 N12 H12 N H sing 0.97 N N
37 N13 H13 N H sing 0.97 N N
38 O11 H14 O H sing 0.97 N N



EC9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EC9 6lg6 Open in New Window Bound ligand 1 1