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QC3 : Summary
Code ![](/pdbe/static/images/help.png)
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QC3
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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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(3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)pyrrolidin-2-one
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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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C19 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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322.788 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)C1CCN(c2cncc3ccccc23)C1=O |
SMILES
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CACTVS |
3.385 |
Clc1cccc(c1)[CH]2CCN(C2=O)c3cncc4ccccc34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)cncc2N3CCC(C3=O)c4cccc(c4)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1cccc(c1)[C@@H]2CCN(C2=O)c3cncc4ccccc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RNKBROMGPBKNFK-KRWDZBQOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (23 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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2023-08-18
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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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QC3 : Atoms of Molecule
Total Number of Atoms: 38
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
4.294 |
-1.937 |
-0.938 |
2 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-2.319 |
-0.222 |
0.372 |
3 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-3.588 |
-0.607 |
-0.018 |
4 |
C6 |
C |
C3 |
S |
N |
N |
0 |
-1.27 |
-1.265 |
0.66 |
5 |
C7 |
C |
C4 |
N |
N |
N |
0 |
-0.744 |
-1.118 |
2.106 |
6 |
C8 |
C |
C5 |
N |
N |
N |
0 |
0.751 |
-1.467 |
1.934 |
7 |
C10 |
C |
C6 |
N |
Y |
N |
0 |
2.363 |
-0.993 |
0.038 |
8 |
C13 |
C |
C7 |
N |
Y |
N |
0 |
4.301 |
0.374 |
-0.484 |
9 |
C15 |
C |
C8 |
N |
Y |
N |
0 |
4.29 |
2.717 |
-0.014 |
10 |
C17 |
C |
C9 |
N |
Y |
N |
0 |
2.345 |
1.421 |
0.524 |
11 |
O |
O |
O1 |
N |
N |
N |
0 |
-0.077 |
-0.797 |
-1.394 |
12 |
C9 |
C |
C10 |
N |
N |
N |
0 |
-0.05 |
-1.042 |
-0.206 |
13 |
C3 |
C |
C11 |
N |
Y |
N |
0 |
-2.01 |
1.121 |
0.493 |
14 |
C2 |
C |
C12 |
N |
Y |
N |
0 |
-2.97 |
2.078 |
0.224 |
15 |
C1 |
C |
C13 |
N |
Y |
N |
0 |
-4.24 |
1.694 |
-0.166 |
16 |
C |
C |
C14 |
N |
Y |
N |
0 |
-4.549 |
0.351 |
-0.288 |
17 |
CL |
CL |
CL1 |
N |
N |
N |
0 |
-6.142 |
-0.132 |
-0.779 |
18 |
N |
N |
N2 |
N |
N |
N |
0 |
1.068 |
-1.153 |
0.536 |
19 |
C18 |
C |
C15 |
N |
Y |
N |
0 |
2.984 |
0.274 |
0.035 |
20 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
2.996 |
2.617 |
0.494 |
21 |
C14 |
C |
C17 |
N |
Y |
N |
0 |
4.942 |
1.623 |
-0.498 |
22 |
C12 |
C |
C18 |
N |
Y |
N |
0 |
4.925 |
-0.787 |
-0.968 |
23 |
C11 |
C |
C19 |
N |
Y |
N |
0 |
3.065 |
-2.07 |
-0.462 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.829 |
-1.655 |
-0.113 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.674 |
-2.265 |
0.5 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.868 |
-0.097 |
2.465 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.236 |
-1.826 |
2.774 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.358 |
-0.857 |
2.604 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.919 |
-2.526 |
2.131 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.784 |
3.678 |
-0.025 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.342 |
1.357 |
0.92 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-1.019 |
1.421 |
0.798 |
33 |
H13 |
H |
H13 |
N |
N |
N |
0 |
5.944 |
1.717 |
-0.888 |
34 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.729 |
3.126 |
0.319 |
35 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-4.99 |
2.442 |
-0.376 |
36 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.503 |
3.501 |
0.872 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.927 |
-0.733 |
-1.367 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.601 |
-3.046 |
-0.466 |
QC3 : Chemical Bonds
Total Number of Bonds: 41
QC3 : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
QC3 |
7gho ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725341324490) |
Bound ligand
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2 |
1 |
QC3 |
7gk5 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725341324490) |
Bound ligand
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2 |
1 |
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