Chemical Components in the PDB

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OT4 : Summary

Code

OT4

One-letter code

X

Molecule name

7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
OpenEye OEToolkits 2.0.7 7-[3-(2-azanylethyl)phenyl]-4-methyl-quinolin-2-amine

Formula

C18 H19 N3

Formal charge

0

Molecular weight

277.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCc1cccc(c1)c2cc3c(cc2)c(cc(N)n3)C
SMILES CACTVS 3.385 Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N

IUPAC InChI

InChI=1S/C18H19N3/c1-12-9-18(20)21-17-11-15(5-6-16(12)17)14-4-2-3-13(10-14)7-8-19/h2-6,9-11H,7-8,19H2,1H3,(H2,20,21)

IUPAC InChI key

KEWLPOCHRHJHLA-UHFFFAOYSA-N
OT4

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-03

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned



OT4 : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N29 N N1 N N N 0 -6.606 1.91 0.636
2 C28 C C1 N N N 0 -5.456 1.013 0.812
3 C27 C C2 N N N 0 -4.959 0.545 -0.557
4 C23 C C3 N Y N 0 -3.78 -0.375 -0.376
5 C22 C C4 N Y N 0 -2.501 0.143 -0.34
6 C24 C C5 N Y N 0 -3.982 -1.737 -0.242
7 C25 C C6 N Y N 0 -2.904 -2.588 -0.075
8 C26 C C7 N Y N 0 -1.62 -2.081 -0.042
9 C21 C C8 N Y N 0 -1.412 -0.709 -0.167
10 C08 C C9 N Y N 0 -0.035 -0.159 -0.132
11 C09 C C10 N Y N 0 1.041 -1.014 0.025
12 C07 C C11 N Y N 0 0.165 1.224 -0.264
13 C11 C C15 N N N 0 4.085 2.908 -0.194
14 C06 C C12 N Y N 0 1.418 1.75 -0.241
15 C05 C C13 N Y N 0 2.53 0.907 -0.083
16 C04 C C14 N Y N 0 3.84 1.428 -0.055
17 C03 C C16 N Y N 0 4.878 0.56 0.102
18 C02 C C17 N Y N 0 4.628 -0.814 0.23
19 N02 N N2 N N N 0 5.695 -1.686 0.388
20 N01 N N3 N Y N 0 3.402 -1.296 0.203
21 C10 C C18 N Y N 0 2.342 -0.491 0.057
22 H1 H H1 N N N 0 -7.337 1.461 0.105
23 H2 H H2 N N N 0 -6.953 2.233 1.527
24 H4 H H4 N N N 0 -4.656 1.544 1.327
25 H5 H H5 N N N 0 -5.758 0.148 1.404
26 H6 H H6 N N N 0 -5.76 0.014 -1.072
27 H7 H H7 N N N 0 -4.658 1.41 -1.149
28 H8 H H8 N N N 0 -2.345 1.206 -0.445
29 H9 H H9 N N N 0 -4.984 -2.138 -0.267
30 H10 H H10 N N N 0 -3.067 -3.65 0.029
31 H11 H H11 N N N 0 -0.78 -2.747 0.089
32 H12 H H12 N N N 0 0.88 -2.078 0.123
33 H13 H H13 N N N 0 -0.686 1.877 -0.386
34 H14 H H14 N N N 0 1.559 2.815 -0.348
35 H15 H H15 N N N 0 4.209 3.159 -1.247
36 H16 H H16 N N N 0 3.236 3.457 0.213
37 H17 H H17 N N N 0 4.988 3.18 0.353
38 H18 H H18 N N N 0 5.893 0.929 0.127
39 H19 H H19 N N N 0 6.602 -1.343 0.41
40 H20 H H20 N N N 0 5.534 -2.638 0.478



OT4 : Chemical Bonds

Total Number of Bonds: 42
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 doub 1.4 N Y
6 C06 C07 C C sing 1.36 N Y
7 C05 C10 C C sing 1.42 N Y
8 C07 C08 C C doub 1.4 N Y
9 C02 N02 C N sing 1.39 N N
10 C02 N01 C N doub 1.32 N Y
11 C10 N01 C N sing 1.34 N Y
12 C10 C09 C C doub 1.4 N Y
13 C08 C09 C C sing 1.38 N Y
14 C08 C21 C C sing 1.48 N N
15 C21 C26 C C doub 1.39 N Y
16 C21 C22 C C sing 1.39 N Y
17 C26 C25 C C sing 1.38 N Y
18 C22 C23 C C doub 1.38 N Y
19 C25 C24 C C doub 1.38 N Y
20 C23 C24 C C sing 1.38 N Y
21 C23 C27 C C sing 1.51 N N
22 C27 C28 C C sing 1.53 N N
23 C28 N29 C N sing 1.47 N N
24 N29 H1 N H sing 1.01 N N
25 N29 H2 N H sing 1.01 N N
26 C28 H4 C H sing 1.09 N N
27 C28 H5 C H sing 1.09 N N
28 C27 H6 C H sing 1.09 N N
29 C27 H7 C H sing 1.09 N N
30 C22 H8 C H sing 1.08 N N
31 C24 H9 C H sing 1.08 N N
32 C25 H10 C H sing 1.08 N N
33 C26 H11 C H sing 1.08 N N
34 C09 H12 C H sing 1.08 N N
35 C07 H13 C H sing 1.08 N N
36 C06 H14 C H sing 1.08 N N
37 C11 H15 C H sing 1.09 N N
38 C11 H16 C H sing 1.09 N N
39 C11 H17 C H sing 1.09 N N
40 C03 H18 C H sing 1.08 N N
41 N02 H19 N H sing 0.97 N N
42 N02 H20 N H sing 0.97 N N



OT4 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
OT4 6pmy Open in New Window Bound ligand 2 1
OT4 6pnd Open in New Window Bound ligand 2 1