Chemical Components in the PDB

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MNC : Summary

Code

MNC

One-letter code

X

Molecule name

METHYL ISOCYANIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 isocyanomethane
OpenEye OEToolkits 1.5.0 methylazaniumylidynemethane

Formula

C2 H3 N

Formal charge

0

Molecular weight

41.052 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 methyl isocyanide
SMILES CACTVS 3.341 C[N+]#[C-]
SMILES OpenEye OEToolkits 1.5.0 C[N+]#[C-]
Canonical SMILES CACTVS 3.341 C[N+]#[C-]
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+]#[C-]

IUPAC InChI

InChI=1S/C2H3N/c1-3-2/h1H3

IUPAC InChI key

ZRKSVHFXTRFQFL-UHFFFAOYSA-N
MNC

wwPDB Information

Atom count

6 (3 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



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 Bound ligand 1 1
MNC 2hbd Open in New Window Bound ligand 2 1
MNC 2myb Open in New Window Bound ligand 1 1