![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
QX9 : Summary
Code ![](/pdbe/static/images/help.png)
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QX9
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-(3-chlorophenyl)-N-(6-methylisoquinolin-4-yl)acetamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C18 H15 Cl N2 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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310.778 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1cccc(c1)CC(=O)Nc1cncc2ccc(C)cc21 |
SMILES
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CACTVS |
3.385 |
Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | BSUXNZPXAUGDQM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (22 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2023-08-21
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Last modified at ![](/pdbe/static/images/help.png)
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2023-11-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725336932202) |
Bound ligand
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1 |
1 |
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