Chemical Components in the PDB

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8J7 : Summary

Code

8J7

One-letter code

X

Molecule name

4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
OpenEye OEToolkits 2.0.6 4-methyl-7-[2-[3-(methylaminomethyl)phenyl]ethyl]quinolin-2-amine

Formula

C20 H23 N3

Formal charge

0

Molecular weight

305.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3
SMILES CACTVS 3.385 CNCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)CCc3cccc(c3)CNC)N
Canonical SMILES CACTVS 3.385 CNCc1cccc(CCc2ccc3c(C)cc(N)nc3c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(nc2c1ccc(c2)CCc3cccc(c3)CNC)N

IUPAC InChI

InChI=1S/C20H23N3/c1-14-10-20(21)23-19-12-16(8-9-18(14)19)7-6-15-4-3-5-17(11-15)13-22-2/h3-5,8-12,22H,6-7,13H2,1-2H3,(H2,21,23)

IUPAC InChI key

VJMAXFIJCSRVHO-UHFFFAOYSA-N
8J7

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-09

Last modified at

2017-04-28

Status

Released

Obsoleted

Not Assigned



8J7 : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -3.228 0.41 0.268
2 C11 C C2 N N N 0 -5.32 -2.688 -0.555
3 C12 C C3 N N N 0 0.525 0.155 0.594
4 C13 C C4 N N N 0 1.155 0.562 -0.74
5 C21 C C5 N Y N 0 2.6 0.93 -0.521
6 C22 C C6 N Y N 0 2.942 2.235 -0.219
7 C23 C C7 N Y N 0 4.267 2.573 -0.018
8 C24 C C8 N Y N 0 5.25 1.607 -0.119
9 C25 C C9 N Y N 0 4.908 0.301 -0.42
10 C26 C C10 N Y N 0 3.583 -0.038 -0.616
11 C27 C C11 N N N 0 5.98 -0.752 -0.53
12 C29 C C12 N N N 0 7.235 -2.406 0.716
13 N02 N N1 N N N 0 -6.42 2.016 0.277
14 C02 C C13 N Y N 0 -5.457 1.024 0.174
15 N01 N N2 N Y N 0 -4.19 1.335 0.357
16 C03 C C14 N Y N 0 -5.854 -0.289 -0.122
17 C04 C C15 N Y N 0 -4.918 -1.271 -0.237
18 C05 C C16 N Y N 0 -3.564 -0.932 -0.034
19 C06 C C17 N Y N 0 -2.55 -1.897 -0.126
20 C07 C C18 N Y N 0 -1.253 -1.533 0.077
21 C08 C C19 N Y N 0 -0.92 -0.214 0.375
22 C09 C C20 N Y N 0 -1.878 0.749 0.464
23 N28 N N3 N N N 0 6.195 -1.371 0.785
24 H1 H H1 N N N 0 -5.33 -2.83 -1.636
25 H2 H H2 N N N 0 -4.606 -3.378 -0.105
26 H3 H H3 N N N 0 -6.314 -2.882 -0.154
27 H4 H H4 N N N 0 1.061 -0.702 1.002
28 H5 H H5 N N N 0 0.585 0.988 1.293
29 H6 H H6 N N N 0 1.095 -0.272 -1.44
30 H7 H H7 N N N 0 0.619 1.418 -1.149
31 H8 H H8 N N N 0 2.174 2.99 -0.141
32 H9 H H9 N N N 0 4.535 3.593 0.217
33 H10 H H10 N N N 0 6.286 1.871 0.038
34 H11 H H11 N N N 0 3.315 -1.058 -0.848
35 H12 H H12 N N N 0 5.668 -1.515 -1.243
36 H13 H H13 N N N 0 6.907 -0.293 -0.871
37 H14 H H14 N N N 0 6.932 -3.18 0.011
38 H15 H H15 N N N 0 8.171 -1.958 0.384
39 H16 H H16 N N N 0 7.374 -2.848 1.703
40 H17 H H17 N N N 0 -6.158 2.927 0.481
41 H18 H H18 N N N 0 -7.356 1.799 0.144
42 H19 H H19 N N N 0 -6.899 -0.517 -0.268
43 H20 H H20 N N N 0 -2.796 -2.923 -0.356
44 H21 H H21 N N N 0 -0.473 -2.277 0.006
45 H23 H H23 N N N 0 6.422 -0.675 1.48
46 H22 H H22 N N N 0 -1.603 1.768 0.691



8J7 : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C04 C C sing 1.51 N N
2 C04 C03 C C doub 1.36 N Y
3 C04 C05 C C sing 1.41 N Y
4 C03 C02 C C sing 1.4 N Y
5 C06 C05 C C sing 1.4 N Y
6 C06 C07 C C doub 1.36 N Y
7 C05 C10 C C doub 1.42 N Y
8 C02 N02 C N sing 1.39 N N
9 C02 N01 C N doub 1.32 N Y
10 C07 C08 C C sing 1.39 N Y
11 C10 N01 C N sing 1.34 N Y
12 C10 C09 C C sing 1.41 N Y
13 C08 C09 C C doub 1.36 N Y
14 C08 C12 C C sing 1.51 N N
15 C13 C12 C C sing 1.53 N N
16 C13 C21 C C sing 1.51 N N
17 C22 C21 C C doub 1.38 N Y
18 C22 C23 C C sing 1.38 N Y
19 C21 C26 C C sing 1.38 N Y
20 C23 C24 C C doub 1.38 N Y
21 C26 C25 C C doub 1.38 N Y
22 C24 C25 C C sing 1.38 N Y
23 C25 C27 C C sing 1.51 N N
24 N28 C27 N C sing 1.47 N N
25 N28 C29 N C sing 1.47 N N
26 C11 H1 C H sing 1.09 N N
27 C11 H2 C H sing 1.09 N N
28 C11 H3 C H sing 1.09 N N
29 C12 H4 C H sing 1.09 N N
30 C12 H5 C H sing 1.09 N N
31 C13 H6 C H sing 1.09 N N
32 C13 H7 C H sing 1.09 N N
33 C22 H8 C H sing 1.08 N N
34 C23 H9 C H sing 1.08 N N
35 C24 H10 C H sing 1.08 N N
36 C26 H11 C H sing 1.08 N N
37 C27 H12 C H sing 1.09 N N
38 C27 H13 C H sing 1.09 N N
39 C29 H14 C H sing 1.09 N N
40 C29 H15 C H sing 1.09 N N
41 C29 H16 C H sing 1.09 N N
42 N02 H17 N H sing 0.97 N N
43 N02 H18 N H sing 0.97 N N
44 C03 H19 C H sing 1.08 N N
45 C06 H20 C H sing 1.08 N N
46 C07 H21 C H sing 1.08 N N
47 C09 H22 C H sing 1.08 N N
48 N28 H23 N H sing 1.01 N N



8J7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8J7 5unv Open in New Window Bound ligand 2 1