Chemical Components in the PDB

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9P4 : Summary

Code

9P4

One-letter code

X

Molecule name

7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
OpenEye OEToolkits 2.0.6 7-[[3-(5-fluoranylpyridin-3-yl)propylamino]methyl]quinolin-2-amine

Formula

C18 H19 F N4

Formal charge

0

Molecular weight

310.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cncc(c1)CCCNCc2cc3nc(ccc3cc2)N
SMILES CACTVS 3.385 Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F
Canonical SMILES CACTVS 3.385 Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F

IUPAC InChI

InChI=1S/C18H19FN4/c19-16-8-13(11-22-12-16)2-1-7-21-10-14-3-4-15-5-6-18(20)23-17(15)9-14/h3-6,8-9,11-12,21H,1-2,7,10H2,(H2,20,23)

IUPAC InChI key

GIUCGMWNASMMOJ-UHFFFAOYSA-N
9P4

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-24

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned



9P4 : Atoms of Molecule

Total Number of Atoms: 42
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F23 F F1 N N N 0 -6.86 2.65 0.052
2 C23 C C1 N Y N 0 -6.398 1.406 -0.198
3 C22 C C2 N Y N 0 -6.959 0.639 -1.205
4 N21 N N1 N Y N 0 -6.513 -0.577 -1.454
5 C26 C C3 N Y N 0 -5.524 -1.108 -0.763
6 C24 C C4 N Y N 0 -5.352 0.88 0.548
7 C25 C C5 N Y N 0 -4.915 -0.403 0.258
8 C15 C C6 N N N 0 -3.786 -1.02 1.043
9 C14 C C7 N N N 0 -2.454 -0.688 0.367
10 C13 C C8 N N N 0 -1.308 -1.314 1.164
11 N12 N N2 N N N 0 -0.029 -0.995 0.515
12 C11 C C9 N N N 0 1.097 -1.581 1.254
13 C08 C C10 N Y N 0 2.389 -1.234 0.561
14 C07 C C11 N Y N 0 2.887 -2.081 -0.426
15 C06 C C12 N Y N 0 4.049 -1.79 -1.075
16 C09 C C13 N Y N 0 3.049 -0.093 0.905
17 C10 C C14 N Y N 0 4.253 0.237 0.262
18 N01 N N3 N Y N 0 4.921 1.352 0.58
19 C05 C C15 N Y N 0 4.755 -0.623 -0.746
20 C04 C C16 N Y N 0 5.961 -0.289 -1.396
21 C03 C C17 N Y N 0 6.596 0.859 -1.028
22 C02 C C18 N Y N 0 6.051 1.667 -0.02
23 N02 N N4 N N N 0 6.708 2.832 0.343
24 H1 H H1 N N N 0 -7.772 1.04 -1.793
25 H2 H H2 N N N 0 -5.187 -2.107 -0.996
26 H3 H H3 N N N 0 -4.894 1.454 1.34
27 H4 H H4 N N N 0 -3.788 -0.622 2.057
28 H5 H H5 N N N 0 -3.916 -2.102 1.077
29 H6 H H6 N N N 0 -2.451 -1.087 -0.647
30 H7 H H7 N N N 0 -2.324 0.394 0.333
31 H8 H H8 N N N 0 -1.31 -0.915 2.178
32 H9 H H9 N N N 0 -1.438 -2.396 1.198
33 H10 H H10 N N N 0 0.086 0.002 0.413
34 H12 H H12 N N N 0 1.112 -1.185 2.269
35 H13 H H13 N N N 0 0.984 -2.665 1.289
36 H14 H H14 N N N 0 2.345 -2.979 -0.68
37 H15 H H15 N N N 0 4.425 -2.455 -1.838
38 H16 H H16 N N N 0 2.647 0.556 1.669
39 H17 H H17 N N N 0 6.366 -0.923 -2.17
40 H18 H H18 N N N 0 7.521 1.142 -1.507
41 H19 H H19 N N N 0 7.535 3.081 -0.099
42 H20 H H20 N N N 0 6.341 3.4 1.039



9P4 : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C04 C03 C C doub 1.36 N Y
2 C04 C05 C C sing 1.41 N Y
3 C03 C02 C C sing 1.4 N Y
4 C06 C05 C C doub 1.4 N Y
5 C06 C07 C C sing 1.36 N Y
6 C05 C10 C C sing 1.42 N Y
7 C02 N02 C N sing 1.39 N N
8 C02 N01 C N doub 1.32 N Y
9 C07 C08 C C doub 1.39 N Y
10 C10 N01 C N sing 1.34 N Y
11 C10 C09 C C doub 1.4 N Y
12 C08 C09 C C sing 1.36 N Y
13 C08 C11 C C sing 1.51 N N
14 C11 N12 C N sing 1.47 N N
15 N12 C13 N C sing 1.47 N N
16 C13 C14 C C sing 1.53 N N
17 C14 C15 C C sing 1.53 N N
18 C15 C25 C C sing 1.51 N N
19 C25 C26 C C doub 1.38 N Y
20 C25 C24 C C sing 1.39 N Y
21 C26 N21 C N sing 1.32 N Y
22 C24 C23 C C doub 1.39 N Y
23 N21 C22 N C doub 1.32 N Y
24 C23 C22 C C sing 1.38 N Y
25 C23 F23 C F sing 1.35 N N
26 C22 H1 C H sing 1.08 N N
27 C26 H2 C H sing 1.08 N N
28 C24 H3 C H sing 1.08 N N
29 C15 H4 C H sing 1.09 N N
30 C15 H5 C H sing 1.09 N N
31 C14 H6 C H sing 1.09 N N
32 C14 H7 C H sing 1.09 N N
33 C13 H8 C H sing 1.09 N N
34 C13 H9 C H sing 1.09 N N
35 N12 H10 N H sing 1.01 N N
36 C11 H12 C H sing 1.09 N N
37 C11 H13 C H sing 1.09 N N
38 C07 H14 C H sing 1.08 N N
39 C06 H15 C H sing 1.08 N N
40 C09 H16 C H sing 1.08 N N
41 C04 H17 C H sing 1.08 N N
42 C03 H18 C H sing 1.08 N N
43 N02 H19 N H sing 0.97 N N
44 N02 H20 N H sing 0.97 N N



9P4 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
9P4 5vup Open in New Window Bound ligand 2 1
9P4 5vv2 Open in New Window Bound ligand 2 1