![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
AXV : Summary
Code ![](/pdbe/static/images/help.png)
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AXV
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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~{H}-benzimidazol-2-ylcyanamide
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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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C8 H6 N4
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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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158.16 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N#CNc1[nH]c2ccccc2n1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)[nH]c(n2)NC#N |
Canonical SMILES
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CACTVS |
3.385 |
N#CNc1[nH]c2ccccc2n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)[nH]c(n2)NC#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H6N4/c9-5-10-8-11-6-3-1-2-4-7(6)12-8/h1-4H,(H2,10,11,12) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NYLIXUBOFQIMGV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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18 (12 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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2017-07-28
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-03
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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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AXV : 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 |
0.617 |
0.726 |
0.004 |
2 |
N3 |
N |
N2 |
N |
N |
N |
0 |
2.478 |
-0.849 |
0.0 |
3 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-1.038 |
-0.769 |
-0.001 |
4 |
C5 |
C |
C2 |
N |
Y |
N |
0 |
-0.763 |
0.609 |
0.002 |
5 |
C6 |
C |
C3 |
N |
Y |
N |
0 |
-1.806 |
1.523 |
0.002 |
6 |
C7 |
C |
C4 |
N |
Y |
N |
0 |
1.13 |
-0.539 |
0.002 |
7 |
C8 |
C |
C5 |
N |
N |
N |
0 |
3.401 |
0.143 |
-0.002 |
8 |
C1 |
C |
C6 |
N |
Y |
N |
0 |
-3.111 |
1.075 |
-0.001 |
9 |
C2 |
C |
C7 |
N |
Y |
N |
0 |
-3.388 |
-0.284 |
-0.004 |
10 |
C3 |
C |
C8 |
N |
Y |
N |
0 |
-2.365 |
-1.205 |
-0.003 |
11 |
N2 |
N |
N3 |
N |
Y |
N |
0 |
0.157 |
-1.415 |
0.005 |
12 |
N4 |
N |
N4 |
N |
N |
N |
0 |
4.175 |
0.974 |
-0.004 |
13 |
H1 |
H |
H1 |
N |
N |
N |
0 |
1.124 |
1.553 |
0.002 |
14 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.762 |
-1.776 |
-0.001 |
15 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.597 |
2.582 |
0.004 |
16 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.922 |
1.788 |
-0.001 |
17 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-4.414 |
-0.622 |
-0.005 |
18 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.588 |
-2.262 |
-0.005 |
AXV : Chemical Bonds
Total Number of Bonds: 19
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C1 |
C2 |
C |
C |
doub |
1.39 |
N |
Y |
2 |
C1 |
C6 |
C |
C |
sing |
1.38 |
N |
Y |
3 |
C2 |
C3 |
C |
C |
sing |
1.38 |
N |
Y |
4 |
C6 |
C5 |
C |
C |
doub |
1.39 |
N |
Y |
5 |
C3 |
C4 |
C |
C |
doub |
1.4 |
N |
Y |
6 |
C5 |
C4 |
C |
C |
sing |
1.41 |
N |
Y |
7 |
C5 |
N1 |
C |
N |
sing |
1.38 |
N |
Y |
8 |
C4 |
N2 |
C |
N |
sing |
1.36 |
N |
Y |
9 |
N1 |
C7 |
N |
C |
sing |
1.37 |
N |
Y |
10 |
N2 |
C7 |
N |
C |
doub |
1.31 |
N |
Y |
11 |
C7 |
N3 |
C |
N |
sing |
1.38 |
N |
N |
12 |
N3 |
C8 |
N |
C |
sing |
1.35 |
N |
N |
13 |
C8 |
N4 |
C |
N |
trip |
1.14 |
N |
N |
14 |
N1 |
H1 |
N |
H |
sing |
0.97 |
N |
N |
15 |
N3 |
H2 |
N |
H |
sing |
0.97 |
N |
N |
16 |
C6 |
H3 |
C |
H |
sing |
1.08 |
N |
N |
17 |
C1 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
18 |
C2 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
19 |
C3 |
H6 |
C |
H |
sing |
1.08 |
N |
N |
AXV : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
AXV |
5q1w ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724895473079) |
Bound ligand
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3 |
1 |
AXV |
7b8k ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724895473079) |
Bound ligand
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1 |
1 |
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