![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
T8V : Summary
Code ![](/pdbe/static/images/help.png)
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T8V
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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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N-(2-chloropyridin-3-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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C7 H7 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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170.596 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 |
n1cccc(c1Cl)NC(C)=O |
SMILES
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CACTVS |
3.385 |
CC(=O)Nc1cccnc1Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)Nc1cccnc1Cl |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)Nc1cccnc1Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=O)Nc1cccnc1Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H7ClN2O/c1-5(11)10-6-3-2-4-9-7(6)8/h2-4H,1H3,(H,10,11) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KWZIDENWDCKKPW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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18 (11 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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2020-03-16
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-20
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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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T8V : Atoms of Molecule
Total Number of Atoms: 18
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 |
-2.344 |
-0.225 |
-0.159 |
2 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-1.263 |
-2.294 |
0.118 |
3 |
C |
C |
C4 |
N |
N |
N |
0 |
3.614 |
0.696 |
0.048 |
4 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-2.401 |
-1.542 |
-0.108 |
5 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-1.21 |
0.428 |
0.0 |
6 |
N |
N |
N2 |
N |
N |
N |
0 |
1.18 |
0.437 |
0.4 |
7 |
O |
O |
O1 |
N |
N |
N |
0 |
2.344 |
-1.208 |
-0.527 |
8 |
C1 |
C |
C5 |
N |
N |
N |
0 |
2.335 |
-0.094 |
-0.047 |
9 |
C2 |
C |
C6 |
N |
Y |
N |
0 |
-0.023 |
-0.259 |
0.231 |
10 |
C3 |
C |
C7 |
N |
Y |
N |
0 |
-0.049 |
-1.649 |
0.291 |
11 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
-1.198 |
2.162 |
-0.079 |
12 |
H4 |
H |
H1 |
N |
N |
N |
0 |
-1.32 |
-3.371 |
0.158 |
13 |
H5 |
H |
H2 |
N |
N |
N |
0 |
-3.35 |
-2.04 |
-0.243 |
14 |
H2 |
H |
H3 |
N |
N |
N |
0 |
1.182 |
1.302 |
0.839 |
15 |
H |
H |
H4 |
N |
N |
N |
0 |
3.41 |
1.665 |
0.503 |
16 |
H6 |
H |
H5 |
N |
N |
N |
0 |
4.333 |
0.152 |
0.661 |
17 |
H3 |
H |
H7 |
N |
N |
N |
0 |
0.856 |
-2.212 |
0.469 |
18 |
H1 |
H |
H6 |
N |
N |
N |
0 |
4.026 |
0.843 |
-0.95 |
T8V : Chemical Bonds
Total Number of Bonds: 18
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C1 |
C |
C |
C |
sing |
1.51 |
N |
N |
2 |
C1 |
O |
C |
O |
doub |
1.21 |
N |
N |
3 |
N |
C1 |
N |
C |
sing |
1.35 |
N |
N |
4 |
C2 |
N |
C |
N |
sing |
1.4 |
N |
N |
5 |
C3 |
C2 |
C |
C |
doub |
1.39 |
N |
Y |
6 |
C4 |
C3 |
C |
C |
sing |
1.39 |
N |
Y |
7 |
C5 |
C4 |
C |
C |
doub |
1.38 |
N |
Y |
8 |
N1 |
C5 |
N |
C |
sing |
1.32 |
N |
Y |
9 |
C6 |
N1 |
C |
N |
doub |
1.32 |
N |
Y |
10 |
C6 |
C2 |
C |
C |
sing |
1.39 |
N |
Y |
11 |
CL1 |
C6 |
CL |
C |
sing |
1.74 |
N |
N |
12 |
C4 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
13 |
C5 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
14 |
N |
H2 |
N |
H |
sing |
0.97 |
N |
N |
15 |
C |
H |
C |
H |
sing |
1.09 |
N |
N |
16 |
C |
H6 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C |
H1 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C3 |
H3 |
C |
H |
sing |
1.08 |
N |
N |
T8V : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
T8V |
5rfz ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725346957162) |
Bound ligand
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1 |
1 |
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