![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
1EB : Summary
Code ![](/pdbe/static/images/help.png)
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1EB
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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-(4-nitrophenyl)cyclopropanecarboxamide
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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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C10 H10 N2 O3
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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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206.198 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(Nc1ccc([N+]([O-])=O)cc1)C2CC2 |
SMILES
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CACTVS |
3.370 |
[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.370 |
[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H10N2O3/c13-10(7-1-2-7)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H2,(H,11,13) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PXCMXAOVWGQBSS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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25 (15 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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2013-08-13
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Last modified at ![](/pdbe/static/images/help.png)
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2013-09-20
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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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1EB : Atoms of Molecule
Total Number of Atoms: 25
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 |
0.181 |
-0.674 |
0.384 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
1.525 |
-0.978 |
0.296 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
2.446 |
0.021 |
0.039 |
4 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
2.024 |
1.327 |
-0.131 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.681 |
1.637 |
-0.043 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-0.247 |
0.635 |
0.209 |
7 |
N7 |
N |
N7 |
N |
N |
N |
0 |
-1.608 |
0.946 |
0.298 |
8 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-2.53 |
0.072 |
-0.152 |
9 |
O9 |
O |
O9 |
N |
N |
N |
0 |
-2.185 |
-1.018 |
-0.557 |
10 |
C10 |
C |
C10 |
N |
N |
N |
0 |
-3.989 |
0.45 |
-0.153 |
11 |
C11 |
C |
C11 |
N |
N |
N |
0 |
-4.986 |
-0.586 |
-0.677 |
12 |
C12 |
C |
C12 |
N |
N |
N |
0 |
-4.91 |
-0.287 |
0.822 |
13 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.538 |
-1.455 |
0.586 |
14 |
N13 |
N |
N13 |
N |
N |
N |
1 |
3.886 |
-0.308 |
-0.055 |
15 |
O14 |
O |
O14 |
N |
N |
N |
-1 |
4.259 |
-1.457 |
0.095 |
16 |
O15 |
O |
O15 |
N |
N |
N |
0 |
4.698 |
0.572 |
-0.281 |
17 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.858 |
-1.997 |
0.428 |
18 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.745 |
2.105 |
-0.332 |
19 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.352 |
2.658 |
-0.175 |
20 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-1.888 |
1.791 |
0.685 |
21 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-4.203 |
1.5 |
-0.351 |
22 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.857 |
-0.217 |
-1.219 |
23 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-4.587 |
-1.54 |
-1.021 |
24 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-5.729 |
0.278 |
1.265 |
25 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.46 |
-1.045 |
1.464 |
1EB : Chemical Bonds
Total Number of Bonds: 26
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O15 |
N13 |
O |
N |
doub |
1.22 |
N |
N |
2 |
N13 |
O14 |
N |
O |
sing |
1.22 |
N |
N |
3 |
N13 |
C3 |
N |
C |
sing |
1.48 |
N |
N |
4 |
C4 |
C3 |
C |
C |
doub |
1.38 |
N |
Y |
5 |
C4 |
C5 |
C |
C |
sing |
1.38 |
N |
Y |
6 |
C3 |
C2 |
C |
C |
sing |
1.38 |
N |
Y |
7 |
C5 |
C6 |
C |
C |
doub |
1.39 |
N |
Y |
8 |
C2 |
C1 |
C |
C |
doub |
1.38 |
N |
Y |
9 |
C6 |
C1 |
C |
C |
sing |
1.39 |
N |
Y |
10 |
C6 |
N7 |
C |
N |
sing |
1.4 |
N |
N |
11 |
N7 |
C8 |
N |
C |
sing |
1.35 |
N |
N |
12 |
C8 |
O9 |
C |
O |
doub |
1.21 |
N |
N |
13 |
C8 |
C10 |
C |
C |
sing |
1.51 |
N |
N |
14 |
C10 |
C11 |
C |
C |
sing |
1.53 |
N |
N |
15 |
C10 |
C12 |
C |
C |
sing |
1.53 |
N |
N |
16 |
C11 |
C12 |
C |
C |
sing |
1.53 |
N |
N |
17 |
C1 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
18 |
C2 |
H2 |
C |
H |
sing |
1.08 |
N |
N |
19 |
C4 |
H3 |
C |
H |
sing |
1.08 |
N |
N |
20 |
C5 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
21 |
N7 |
H5 |
N |
H |
sing |
0.97 |
N |
N |
22 |
C10 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C11 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C11 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
25 |
C12 |
H9 |
C |
H |
sing |
1.09 |
N |
N |
26 |
C12 |
H10 |
C |
H |
sing |
1.09 |
N |
N |
1EB : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
1EB |
4lvd ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723574936501) |
Bound ligand
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2 |
1 |
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