Chemical Components in the PDB

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C2H : Summary

Code

C2H

One-letter code

X

Molecule name

acetylene

Synonyms

ethyne

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyne
OpenEye OEToolkits 2.0.6 ethyne

Formula

C2 H2

Formal charge

0

Molecular weight

26.037 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C#C
SMILES CACTVS 3.385 C#C
SMILES OpenEye OEToolkits 2.0.6 C#C
Canonical SMILES CACTVS 3.385 C#C
Canonical SMILES OpenEye OEToolkits 2.0.6 C#C

IUPAC InChI

InChI=1S/C2H2/c1-2/h1-2H

IUPAC InChI key

HSFWRNGVRCDJHI-UHFFFAOYSA-N
C2H

wwPDB Information

Atom count

4 (2 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



C2H : Atoms of Molecule

Total Number of Atoms: 4
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C1 N N N 0 -0.587 0.0 0.0
2 C1 C C2 N N N 0 0.587 0.0 0.0
3 H2 H H1 N N N 0 -1.637 0.0 0.0
4 H4 H H4 N N N 0 1.637 0.0 0.0



C2H : Chemical Bonds

Total Number of Bonds: 3
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C C C trip 1.17 N N
2 C H2 C H sing 1.05 N N
3 C1 H4 C H sing 1.05 N N



C2H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C2H 6bbl Open in New Window Bound ligand 2 1