Chemical Components in the PDB

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M48 : Summary

Code

M48

One-letter code

X

Molecule name

7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-(2-{[2-(3-fluorophenyl)ethyl]amino}ethyl)quinolin-2-amine
OpenEye OEToolkits 1.9.2 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine

Formula

C19 H20 F N3

Formal charge

0

Molecular weight

309.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N
SMILES CACTVS 3.385 Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N
Canonical SMILES CACTVS 3.385 Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N

IUPAC InChI

InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)

IUPAC InChI key

UAVGQDSBRIPETE-UHFFFAOYSA-N
M48

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



M48 : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F23 F F23 N N N 0 6.904 -2.643 -0.003
2 C25 C C25 N Y N 0 6.628 0.685 1.417
3 C24 C C24 N Y N 0 7.078 -0.601 1.186
4 C23 C C23 N Y N 0 6.465 -1.386 0.224
5 C22 C C22 N Y N 0 5.401 -0.882 -0.505
6 C26 C C26 N Y N 0 5.566 1.188 0.689
7 C21 C C21 N Y N 0 4.952 0.405 -0.272
8 C15 C C15 N N N 0 3.795 0.954 -1.065
9 C14 C C14 N N N 0 2.485 0.64 -0.34
10 N13 N N13 N N N 0 1.357 1.176 -1.114
11 C12 C C12 N N N 0 0.079 0.892 -0.447
12 C11 C C11 N N N 0 -1.069 1.464 -1.28
13 C08 C C08 N Y N 0 -2.38 1.173 -0.596
14 C07 C C07 N Y N 0 -2.893 2.088 0.32
15 C06 C C06 N Y N 0 -4.076 1.854 0.954
16 C09 C C09 N Y N 0 -3.047 0.022 -0.887
17 C10 C C10 N Y N 0 -4.269 -0.255 -0.252
18 N01 N N01 N Y N 0 -4.945 -1.378 -0.519
19 C05 C C05 N Y N 0 -4.786 0.675 0.683
20 C04 C C04 N Y N 0 -6.014 0.397 1.32
21 C03 C C03 N Y N 0 -6.653 -0.765 1.011
22 C02 C C02 N Y N 0 -6.092 -1.643 0.072
23 N02 N N02 N N N 0 -6.757 -2.82 -0.236
24 H24 H H24 N N N 0 7.908 -0.994 1.755
25 H22 H H22 N N N 0 4.922 -1.493 -1.255
26 H25 H H25 N N N 0 7.103 1.296 2.17
27 H26 H H26 N N N 0 5.212 2.191 0.873
28 H151 H H151 N N N 0 3.905 2.034 -1.167
29 H152 H H152 N N N 0 3.783 0.496 -2.054
30 H141 H H141 N N N 0 2.376 -0.44 -0.239
31 H142 H H142 N N N 0 2.498 1.098 0.648
32 H13 H H13 N N N 0 1.468 2.165 -1.277
33 H121 H H121 N N N 0 -0.047 -0.186 -0.346
34 H122 H H122 N N N 0 0.075 1.352 0.541
35 H111 H H111 N N N 0 -0.943 2.542 -1.381
36 H112 H H112 N N N 0 -1.066 1.004 -2.268
37 H07 H H07 N N N 0 -2.346 2.996 0.53
38 H09 H H09 N N N 0 -2.638 -0.675 -1.602
39 H06 H H06 N N N 0 -4.463 2.571 1.663
40 H04 H H04 N N N 0 -6.436 1.089 2.035
41 H03 H H03 N N N 0 -7.594 -1.006 1.482
42 H021 H H021 N N N 0 -6.378 -3.437 -0.882
43 H022 H H022 N N N 0 -7.602 -3.026 0.193



M48 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F23 C23 F C sing 1.35 N N
2 C23 C24 C C doub 1.38 N Y
3 C23 C22 C C sing 1.38 N Y
4 C24 C25 C C sing 1.38 N Y
5 C25 C26 C C doub 1.38 N Y
6 C26 C21 C C sing 1.38 N Y
7 C22 C21 C C doub 1.38 N Y
8 C21 C15 C C sing 1.51 N N
9 C15 C14 C C sing 1.53 N N
10 C14 N13 C N sing 1.47 N N
11 N13 C12 N C sing 1.47 N N
12 C12 C11 C C sing 1.53 N N
13 C11 C08 C C sing 1.51 N N
14 C08 C07 C C doub 1.39 N Y
15 C08 C09 C C sing 1.36 N Y
16 C07 C06 C C sing 1.36 N Y
17 C06 C05 C C doub 1.4 N Y
18 C09 C10 C C doub 1.4 N Y
19 C10 N01 C N sing 1.34 N Y
20 C10 C05 C C sing 1.42 N Y
21 N01 C02 N C doub 1.32 N Y
22 C05 C04 C C sing 1.41 N Y
23 C04 C03 C C doub 1.36 N Y
24 C03 C02 C C sing 1.4 N Y
25 C02 N02 C N sing 1.39 N N
26 C24 H24 C H sing 1.08 N N
27 C22 H22 C H sing 1.08 N N
28 C25 H25 C H sing 1.08 N N
29 C26 H26 C H sing 1.08 N N
30 C15 H151 C H sing 1.09 N N
31 C15 H152 C H sing 1.09 N N
32 C14 H141 C H sing 1.09 N N
33 C14 H142 C H sing 1.09 N N
34 N13 H13 N H sing 1.01 N N
35 C12 H121 C H sing 1.09 N N
36 C12 H122 C H sing 1.09 N N
37 C11 H111 C H sing 1.09 N N
38 C11 H112 C H sing 1.09 N N
39 C07 H07 C H sing 1.08 N N
40 C09 H09 C H sing 1.08 N N
41 C06 H06 C H sing 1.08 N N
42 C04 H04 C H sing 1.08 N N
43 C03 H03 C H sing 1.08 N N
44 N02 H021 N H sing 0.97 N N
45 N02 H022 N H sing 0.97 N N



M48 : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
M48 4cdt Open in New Window Bound ligand 2 1
M48 4cft Open in New Window Bound ligand 2 1
M48 5g6a Open in New Window Bound ligand 1 1
M48 5g6b Open in New Window Bound ligand 2 1
M48 5g6c Open in New Window Bound ligand 1 1