![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
MNC : Summary
Code ![](/pdbe/static/images/help.png)
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MNC
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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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METHYL ISOCYANIDE
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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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C2 H3 N
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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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41.052 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 |
10.04 |
methyl isocyanide |
SMILES
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CACTVS |
3.341 |
C[N+]#[C-] |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N+]#[C-] |
Canonical SMILES
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CACTVS |
3.341 |
C[N+]#[C-] |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N+]#[C-] |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C2H3N/c1-3-2/h1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZRKSVHFXTRFQFL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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6 (3 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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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MNC : Atoms of Molecule
Total Number of Atoms: 6
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C |
C |
C |
N |
N |
N |
-1 |
-1.354 |
0.0 |
0.0 |
2 |
N |
N |
N |
N |
N |
N |
1 |
-0.218 |
0.0 |
0.0 |
3 |
C1 |
C |
C1 |
N |
N |
N |
0 |
1.212 |
0.0 |
0.0 |
4 |
H11 |
H |
1H1 |
N |
N |
N |
0 |
1.575 |
-0.01 |
1.028 |
5 |
H12 |
H |
2H1 |
N |
N |
N |
0 |
1.575 |
-0.885 |
-0.522 |
6 |
H13 |
H |
3H1 |
N |
N |
N |
0 |
1.575 |
0.895 |
-0.505 |
MNC : Chemical Bonds
Total Number of Bonds: 5
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C |
N |
C |
N |
trip |
1.14 |
N |
N |
2 |
N |
C1 |
N |
C |
sing |
1.43 |
N |
N |
3 |
C1 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
4 |
C1 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
5 |
C1 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
MNC : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
MNC |
110m ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723980418492) |
Bound ligand
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1 |
1 |
MNC |
2hbd ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723980418492) |
Bound ligand
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2 |
1 |
MNC |
2myb ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723980418492) |
Bound ligand
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1 |
1 |
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