Chemical Components in the PDB

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RTH : Summary

Code

RTH

One-letter code

X

Molecule name

6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
OpenEye OEToolkits 1.7.2 6-[2-(3,3-dimethylbut-1-ynyl)phenyl]quinolin-2-amine

Formula

C21 H20 N2

Formal charge

0

Molecular weight

300.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#Cc3ccccc3c1ccc2nc(ccc2c1)N)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2
SMILES OpenEye OEToolkits 1.7.2 CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N
Canonical SMILES CACTVS 3.370 CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N

IUPAC InChI

InChI=1S/C21H20N2/c1-21(2,3)13-12-15-6-4-5-7-18(15)16-8-10-19-17(14-16)9-11-20(22)23-19/h4-11,14H,1-3H3,(H2,22,23)

IUPAC InChI key

IFUYBWIZKMAADM-UHFFFAOYSA-N
RTH

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

2011-05-04

Last modified at

2011-08-26

Status

Released

Obsoleted

Not Assigned



RTH : 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 C4 C C4 N Y N 0 1.003 1.568 -0.49
2 C5 C C5 N Y N 0 2.249 0.941 -0.361
3 C6 C C6 N Y N 0 2.408 -0.129 0.554
4 C15 C C15 N Y N 0 -2.712 3.79 0.116
5 C8 C C8 N Y N 0 4.635 -0.344 -0.036
6 C10 C C10 N Y N 0 3.357 1.358 -1.13
7 C13 C C13 N Y N 0 -3.778 1.657 -0.148
8 C20 C C20 N N N 0 -2.297 -3.043 -0.242
9 C21 C C21 N N N 0 -0.838 -3.475 -0.087
10 C22 C C22 N N N 0 -2.828 -3.517 -1.597
11 C23 C C23 N N N 0 -3.135 -3.663 0.878
12 C19 C C19 N N N 0 -2.386 -1.576 -0.166
13 C18 C C18 N N N 0 -2.456 -0.405 -0.106
14 C11 C C11 N Y N 0 -1.381 1.792 0.157
15 C12 C C12 N Y N 0 -2.543 1.022 -0.032
16 C14 C C14 N Y N 0 -3.855 3.033 -0.076
17 C16 C C16 N Y N 0 -1.479 3.179 0.227
18 C1 C C1 N Y N 0 -0.061 1.131 0.282
19 C9 C C9 N Y N 0 4.542 0.709 -0.958
20 N17 N N17 N N N 0 5.848 -0.995 0.128
21 N7 N N7 N Y N 0 3.597 -0.728 0.679
22 C3 C C3 N Y N 0 1.307 -0.548 1.323
23 C2 C C2 N Y N 0 0.104 0.066 1.182
24 H4 H H4 N N N 0 0.874 2.387 -1.181
25 H10 H H10 N N N 0 3.268 2.17 -1.836
26 H13 H H13 N N N 0 -4.674 1.073 -0.297
27 H15 H H15 N N N 0 -2.784 4.867 0.17
28 H21 H H21 N N N 0 -0.46 -3.137 0.878
29 H21A H H21A N N N 0 -0.772 -4.561 -0.143
30 H21B H H21B N N N 0 -0.241 -3.033 -0.885
31 H22 H H22 N N N 0 -2.231 -3.075 -2.395
32 H22A H H22A N N N 0 -2.762 -4.603 -1.653
33 H22B H H22B N N N 0 -3.868 -3.209 -1.707
34 H23 H H23 N N N 0 -4.174 -3.356 0.768
35 H23A H H23A N N N 0 -3.069 -4.75 0.822
36 H23B H H23B N N N 0 -2.757 -3.326 1.844
37 H14 H H14 N N N 0 -4.813 3.523 -0.171
38 H16 H H16 N N N 0 -0.592 3.776 0.376
39 H9 H H9 N N N 0 5.409 1.003 -1.532
40 HN17 H HN17 N N N 0 5.925 -1.724 0.764
41 HN1A H HN1A N N N 0 6.62 -0.722 -0.392
42 H3 H H3 N N N 0 1.418 -1.363 2.023
43 H2 H H2 N N N 0 -0.735 -0.263 1.777



RTH : 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 C5 C4 C C doub 1.4 N Y
2 C4 C1 C C sing 1.39 N Y
3 C4 H4 C H sing 1.08 N N
4 C6 C5 C C sing 1.42 N Y
5 C10 C5 C C sing 1.41 N Y
6 N7 C6 N C sing 1.34 N Y
7 C6 C3 C C doub 1.41 N Y
8 N17 C8 N C sing 1.39 N N
9 C8 N7 C N doub 1.32 N Y
10 C8 C9 C C sing 1.4 N Y
11 C9 C10 C C doub 1.36 N Y
12 C10 H10 C H sing 1.08 N N
13 C12 C13 C C doub 1.39 N Y
14 C13 C14 C C sing 1.38 N Y
15 C13 H13 C H sing 1.08 N N
16 C16 C15 C C sing 1.38 N Y
17 C15 C14 C C doub 1.38 N Y
18 C15 H15 C H sing 1.08 N N
19 C21 C20 C C sing 1.53 N N
20 C22 C20 C C sing 1.53 N N
21 C23 C20 C C sing 1.53 N N
22 C20 C19 C C sing 1.47 N N
23 C21 H21 C H sing 1.09 N N
24 C21 H21A C H sing 1.09 N N
25 C21 H21B C H sing 1.09 N N
26 C22 H22 C H sing 1.09 N N
27 C22 H22A C H sing 1.09 N N
28 C22 H22B C H sing 1.09 N N
29 C23 H23 C H sing 1.09 N N
30 C23 H23A C H sing 1.09 N N
31 C23 H23B C H sing 1.09 N N
32 C19 C18 C C trip 1.17 N N
33 C18 C12 C C sing 1.43 N N
34 C11 C12 C C sing 1.41 N Y
35 C14 H14 C H sing 1.08 N N
36 C11 C16 C C doub 1.39 N Y
37 C16 H16 C H sing 1.08 N N
38 C1 C11 C C sing 1.48 N Y
39 C2 C1 C C doub 1.4 N Y
40 C9 H9 C H sing 1.08 N N
41 N17 HN17 N H sing 0.97 N N
42 N17 HN1A N H sing 0.97 N N
43 C3 C2 C C sing 1.36 N Y
44 C3 H3 C H sing 1.08 N N
45 C2 H2 C H sing 1.08 N N



RTH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RTH 3rth Open in New Window Bound ligand 1 1