Chemical Components in the PDB

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QX9 : Summary

Code

QX9

One-letter code

X

Molecule name

2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-chlorophenyl)-~{N}-(6-methylisoquinolin-4-yl)ethanamide

Formula

C18 H15 Cl N2 O

Formal charge

0

Molecular weight

310.778 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)CC(=O)Nc1cncc2ccc(C)cc21
SMILES CACTVS 3.385 Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)

IUPAC InChI key

BSUXNZPXAUGDQM-UHFFFAOYSA-N
QX9

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-21

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



QX9 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 0.859 0.542 0.525
2 C4 C C1 N Y N 0 4.046 -1.21 -0.249
3 C5 C C2 N Y N 0 3.514 -2.48 -0.522
4 C6 C C3 N Y N 0 1.361 -1.732 -0.11
5 C7 C C4 N Y N 0 1.779 -0.449 0.177
6 C8 C C5 N N N 0 -0.424 0.443 0.121
7 C10 C C6 N Y N 0 -2.789 1.11 0.008
8 C13 C C7 N Y N 0 -5.262 0.512 -1.075
9 C15 C C8 N Y N 0 -3.648 0.259 0.678
10 C17 C C9 N Y N 0 3.671 1.113 0.387
11 CL CL CL1 N N N 0 -5.965 -1.109 0.976
12 C14 C C10 N Y N 0 -4.886 -0.041 0.136
13 C12 C C11 N Y N 0 -4.403 1.363 -1.743
14 C11 C C12 N Y N 0 -3.166 1.662 -1.202
15 C9 C C13 N N N 0 -1.444 1.442 0.601
16 O O O1 N N N 0 -0.756 -0.451 -0.628
17 N N N2 N Y N 0 2.22 -2.684 -0.442
18 C16 C C14 N Y N 0 3.16 -0.162 0.111
19 C3 C C15 N Y N 0 5.425 -0.951 -0.317
20 C2 C C16 N Y N 0 5.887 0.3 -0.042
21 C1 C C17 N Y N 0 5.014 1.329 0.306
22 C C C18 N N N 0 5.565 2.7 0.603
23 H1 H H1 N N N 0 1.141 1.3 1.061
24 H2 H H2 N N N 0 4.171 -3.291 -0.798
25 H3 H H3 N N N 0 0.307 -1.965 -0.063
26 H4 H H4 N N N 0 -6.228 0.278 -1.498
27 H5 H H5 N N N 0 -3.353 -0.172 1.623
28 H6 H H6 N N N 0 3.006 1.918 0.661
29 H7 H H7 N N N 0 -4.696 1.794 -2.689
30 H8 H H8 N N N 0 -2.495 2.327 -1.725
31 H9 H H9 N N N 0 -1.507 1.404 1.689
32 H10 H H10 N N N 0 -1.147 2.443 0.289
33 H11 H H11 N N N 0 6.113 -1.739 -0.584
34 H12 H H12 N N N 0 6.948 0.497 -0.094
35 H13 H H13 N N N 0 5.601 3.284 -0.317
36 H14 H H14 N N N 0 4.921 3.201 1.326
37 H15 H H15 N N N 0 6.57 2.607 1.015



QX9 : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C2 C C doub 1.36 N Y
2 C3 C4 C C sing 1.4 N Y
3 C2 C1 C C sing 1.39 N Y
4 C4 C5 C C doub 1.4 N Y
5 C4 C16 C C sing 1.42 N Y
6 C1 C C C sing 1.51 N N
7 C1 C17 C C doub 1.36 N Y
8 C5 N C N sing 1.31 N Y
9 C16 C17 C C sing 1.4 N Y
10 C16 C7 C C doub 1.41 N Y
11 N C6 N C doub 1.32 N Y
12 C7 C6 C C sing 1.38 N Y
13 C7 N1 C N sing 1.4 N N
14 N1 C8 N C sing 1.35 N N
15 C8 C9 C C sing 1.51 N N
16 C8 O C O doub 1.21 N N
17 C9 C10 C C sing 1.51 N N
18 C10 C15 C C doub 1.38 N Y
19 C10 C11 C C sing 1.38 N Y
20 C15 C14 C C sing 1.38 N Y
21 C11 C12 C C doub 1.38 N Y
22 C14 CL C CL sing 1.74 N N
23 C14 C13 C C doub 1.38 N Y
24 C12 C13 C C sing 1.38 N Y
25 N1 H1 N H sing 0.97 N N
26 C5 H2 C H sing 1.08 N N
27 C6 H3 C H sing 1.08 N N
28 C13 H4 C H sing 1.08 N N
29 C15 H5 C H sing 1.08 N N
30 C17 H6 C H sing 1.08 N N
31 C12 H7 C H sing 1.08 N N
32 C11 H8 C H sing 1.08 N N
33 C9 H9 C H sing 1.09 N N
34 C9 H10 C H sing 1.09 N N
35 C3 H11 C H sing 1.08 N N
36 C2 H12 C H sing 1.08 N N
37 C H13 C H sing 1.09 N N
38 C H14 C H sing 1.09 N N
39 C H15 C H sing 1.09 N N



QX9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QX9 7gki Open in New Window Bound ligand 1 1