Chemical Components in the PDB

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0HQ : Summary

Code

0HQ

One-letter code

X

Molecule name

diazomethane

Synonyms

DIAZOMETHYL GROUP

Systematic names

ProgramVersionName
ACDLabs 12.01 diazomethane
OpenEye OEToolkits 1.7.0 diazomethane

Formula

C H2 N2

Formal charge

0

Molecular weight

42.04 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N-]=[N+]=C
SMILES CACTVS 3.370 C=[N+]=[N-]
SMILES OpenEye OEToolkits 1.7.0 C=[N+]=[N-]
Canonical SMILES CACTVS 3.370 C=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 1.7.0 C=[N+]=[N-]

IUPAC InChI

InChI=1S/CH2N2/c1-3-2/h1H2

IUPAC InChI key

YXHKONLOYHBTNS-UHFFFAOYSA-N

Is part of

I0X
0HQ

wwPDB Information

Atom count

5 (3 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-09

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned



0HQ : Atoms of Molecule

Total Number of Atoms: 5
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.182 0.0 0.0
2 H1 H H1 N N Y 0 1.722 0.935 0.0020
3 H2 H H2 N N Y 0 1.722 -0.935 0.0020
4 N1 N N1 N N Y 1 -0.068 0.0 0.0
5 N2 N N2 N N Y -1 -1.192 0.0 0.0



0HQ : Chemical Bonds

Total Number of Bonds: 4
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 N1 C N doub 1.25 N N
2 N1 N2 N N doub 1.12 N N
3 C1 H1 C H sing 1.08 N N
4 C1 H2 C H sing 1.08 N N



0HQ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
0HQ 1gec Open in New Window Polymer component 1 1
0HQ 1khp Open in New Window Polymer component 1 1
0HQ 1khq Open in New Window Polymer component 1 1
0HQ 3of9 Open in New Window Sub-component 1 1