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L7V : Summary
Code ![](/pdbe/static/images/help.png)
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L7V
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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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1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-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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C16 H18 N4 O2
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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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298.34 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 |
O=C(Cc1cccnc1)N1CCCC1c1nc(on1)C1CC1 |
SMILES
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CACTVS |
3.385 |
O=C(Cc1cccnc1)N2CCC[CH]2c3noc(n3)C4CC4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cnc1)CC(=O)N2CCCC2c3nc(on3)C4CC4 |
Canonical SMILES
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CACTVS |
3.385 |
O=C(Cc1cccnc1)N2CCC[C@H]2c3noc(n3)C4CC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cnc1)CC(=O)N2CCC[C@H]2c3nc(on3)C4CC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H18N4O2/c21-14(9-11-3-1-7-17-10-11)20-8-2-4-13(20)15-18-16(22-19-15)12-5-6-12/h1,3,7,10,12-13H,2,4-6,8-9H2/t13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SHUFUJKRBBPZHJ-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (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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2023-08-15
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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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L7V : Atoms of Molecule
Total Number of Atoms: 40
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 |
0.245 |
1.908 |
0.04 |
2 |
N3 |
N |
N2 |
N |
Y |
N |
0 |
-2.637 |
-0.034 |
1.032 |
3 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
4.93 |
-1.354 |
1.01 |
4 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
4.781 |
-2.438 |
0.166 |
5 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
3.201 |
-1.326 |
-1.09 |
6 |
C7 |
C |
C4 |
N |
N |
N |
0 |
0.396 |
3.128 |
-0.773 |
7 |
C8 |
C |
C5 |
N |
N |
N |
0 |
-0.555 |
4.161 |
-0.118 |
8 |
C10 |
C |
C6 |
S |
N |
N |
0 |
-1.067 |
1.942 |
0.702 |
9 |
C13 |
C |
C7 |
N |
N |
N |
0 |
-4.113 |
-2.032 |
0.612 |
10 |
C15 |
C |
C8 |
N |
N |
N |
0 |
-3.668 |
-3.457 |
0.278 |
11 |
N |
N |
N3 |
N |
Y |
N |
0 |
3.934 |
-2.395 |
-0.845 |
12 |
N2 |
N |
N4 |
N |
Y |
N |
0 |
-2.041 |
0.358 |
-0.977 |
13 |
C11 |
C |
C9 |
N |
Y |
N |
0 |
-1.901 |
0.772 |
0.247 |
14 |
C1 |
C |
C10 |
N |
N |
N |
0 |
2.467 |
1.018 |
-0.585 |
15 |
O1 |
O |
O1 |
N |
Y |
N |
0 |
-2.777 |
-0.605 |
-1.013 |
16 |
C2 |
C |
C11 |
N |
Y |
N |
0 |
3.3 |
-0.203 |
-0.291 |
17 |
C9 |
C |
C12 |
N |
N |
N |
0 |
-1.751 |
3.264 |
0.296 |
18 |
C12 |
C |
C13 |
N |
Y |
N |
0 |
-3.19 |
-0.906 |
0.223 |
19 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-4.8 |
-2.804 |
-0.517 |
20 |
C |
C |
C15 |
N |
N |
N |
0 |
1.157 |
0.922 |
0.154 |
21 |
O |
O |
O2 |
N |
N |
N |
0 |
0.923 |
-0.043 |
0.85 |
22 |
C3 |
C |
C16 |
N |
Y |
N |
0 |
4.176 |
-0.213 |
0.784 |
23 |
H1 |
H |
H1 |
N |
N |
N |
0 |
5.622 |
-1.397 |
1.839 |
24 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.365 |
-3.331 |
0.335 |
25 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.522 |
-1.326 |
-1.929 |
26 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.426 |
3.484 |
-0.736 |
27 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.097 |
2.937 |
-1.803 |
28 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.091 |
4.621 |
0.754 |
29 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.865 |
4.918 |
-0.839 |
30 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-0.938 |
1.908 |
1.784 |
31 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.674 |
-1.883 |
1.534 |
32 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.708 |
-3.581 |
-0.223 |
33 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.936 |
-4.246 |
0.981 |
34 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.003 |
1.911 |
-0.26 |
35 |
H13 |
H |
H13 |
N |
N |
N |
0 |
2.277 |
1.079 |
-1.656 |
36 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-2.283 |
3.699 |
1.142 |
37 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-2.425 |
3.107 |
-0.546 |
38 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-5.814 |
-3.162 |
-0.337 |
39 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-4.584 |
-2.497 |
-1.54 |
40 |
H18 |
H |
H18 |
N |
N |
N |
0 |
4.268 |
0.648 |
1.43 |
L7V : Chemical Bonds
Total Number of Bonds: 43
L7V : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
L7V |
7gc3 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725340195163) |
Bound ligand
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1 |
1 |
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