![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
G7V : Summary
Code ![](/pdbe/static/images/help.png)
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G7V
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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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4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile
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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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C22 H21 N5 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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371.435 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 |
c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4 |
SMILES
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CACTVS |
3.385 |
C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DFHREBKXJWXHKG-LHSJRXKWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (28 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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2018-05-14
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Last modified at ![](/pdbe/static/images/help.png)
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2019-11-08
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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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G7V : Atoms of Molecule
Total Number of Atoms: 49
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
1.139 |
4.297 |
0.051 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
2.42 |
4.706 |
-0.083 |
3 |
C10 |
C |
C3 |
R |
N |
N |
0 |
-0.885 |
-1.662 |
0.022 |
4 |
C11 |
C |
C4 |
N |
N |
N |
0 |
-2.185 |
-2.35 |
-0.392 |
5 |
C12 |
C |
C5 |
S |
N |
N |
0 |
-3.325 |
-1.829 |
0.493 |
6 |
C13 |
C |
C6 |
N |
N |
N |
0 |
5.538 |
-1.852 |
0.625 |
7 |
C15 |
C |
C7 |
N |
N |
N |
0 |
-4.696 |
0.152 |
0.064 |
8 |
C16 |
C |
C8 |
N |
N |
N |
0 |
-5.922 |
-0.594 |
0.525 |
9 |
O17 |
O |
O1 |
N |
N |
N |
0 |
-4.809 |
1.24 |
-0.459 |
10 |
C19 |
C |
C9 |
N |
Y |
N |
0 |
-1.067 |
-0.167 |
0.056 |
11 |
C20 |
C |
C10 |
N |
Y |
N |
0 |
0.051 |
0.643 |
-0.021 |
12 |
C21 |
C |
C11 |
N |
Y |
N |
0 |
-2.462 |
1.791 |
0.199 |
13 |
C22 |
C |
C12 |
N |
Y |
N |
0 |
-1.35 |
2.601 |
0.124 |
14 |
C24 |
C |
C13 |
N |
Y |
N |
0 |
1.119 |
2.894 |
-0.07 |
15 |
C01 |
C |
C14 |
N |
N |
N |
0 |
-4.625 |
-2.557 |
0.145 |
16 |
C03 |
C |
C15 |
N |
Y |
N |
0 |
4.164 |
-1.891 |
0.225 |
17 |
C04 |
C |
C16 |
N |
Y |
N |
0 |
3.158 |
-1.559 |
1.138 |
18 |
C05 |
C |
C17 |
N |
Y |
N |
0 |
1.838 |
-1.598 |
0.751 |
19 |
C06 |
C |
C18 |
N |
Y |
N |
0 |
3.824 |
-2.255 |
-1.081 |
20 |
C07 |
C |
C19 |
N |
Y |
N |
0 |
2.503 |
-2.287 |
-1.464 |
21 |
C08 |
C |
C20 |
N |
Y |
N |
0 |
1.504 |
-1.966 |
-0.549 |
22 |
C18 |
C |
C21 |
N |
Y |
N |
0 |
-2.325 |
0.407 |
0.164 |
23 |
C23 |
C |
C22 |
N |
Y |
N |
0 |
-0.084 |
2.028 |
0.012 |
24 |
N01 |
N |
N1 |
N |
N |
N |
0 |
-3.474 |
-0.391 |
0.233 |
25 |
N09 |
N |
N2 |
N |
N |
N |
0 |
0.168 |
-1.999 |
-0.939 |
26 |
N14 |
N |
N3 |
N |
N |
N |
0 |
6.628 |
-1.82 |
0.942 |
27 |
N3 |
N |
N4 |
N |
Y |
N |
0 |
2.354 |
2.487 |
-0.27 |
28 |
N4 |
N |
N5 |
N |
Y |
N |
0 |
3.188 |
3.612 |
-0.281 |
29 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.284 |
4.933 |
0.225 |
30 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.769 |
5.727 |
-0.039 |
31 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.592 |
-2.011 |
1.013 |
32 |
H5 |
H |
H4 |
N |
N |
N |
0 |
-2.401 |
-2.125 |
-1.436 |
33 |
H4 |
H |
H5 |
N |
N |
N |
0 |
-2.084 |
-3.428 |
-0.264 |
34 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-3.081 |
-1.991 |
1.543 |
35 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.8 |
-0.882 |
1.569 |
36 |
H9 |
H |
H8 |
N |
N |
N |
0 |
-6.797 |
0.048 |
0.425 |
37 |
H8 |
H |
H9 |
N |
N |
N |
0 |
-6.054 |
-1.487 |
-0.085 |
38 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.032 |
0.2 |
-0.107 |
39 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.444 |
2.233 |
0.286 |
40 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.458 |
3.675 |
0.151 |
41 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.474 |
-3.633 |
0.236 |
42 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.413 |
-2.241 |
0.828 |
43 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.913 |
-2.317 |
-0.878 |
44 |
H16 |
H |
H16 |
N |
N |
N |
0 |
3.418 |
-1.274 |
2.147 |
45 |
H17 |
H |
H17 |
N |
N |
N |
0 |
1.061 |
-1.342 |
1.456 |
46 |
H18 |
H |
H18 |
N |
N |
N |
0 |
4.598 |
-2.512 |
-1.789 |
47 |
H19 |
H |
H19 |
N |
N |
N |
0 |
2.239 |
-2.572 |
-2.472 |
48 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-0.066 |
-2.245 |
-1.848 |
49 |
H21 |
H |
H21 |
N |
N |
N |
0 |
4.149 |
3.608 |
-0.41 |
G7V : Chemical Bonds
Total Number of Bonds: 52
G7V : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
G7V |
6ddi ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724167150425) |
Bound ligand
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3 |
1 |
G7V |
6ddj ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724167150425) |
Bound ligand
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1 |
1 |
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