Chemical Components in the PDB

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6EX : Summary

Code

6EX

One-letter code

X

Molecule name

1-(1H-imidazol-1-yl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1H-imidazol-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.4 1-imidazol-1-ylethanone

Formula

C5 H6 N2 O

Formal charge

0

Molecular weight

110.114 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(n1cncc1)=O
SMILES CACTVS 3.385 CC(=O)n1ccnc1
SMILES OpenEye OEToolkits 2.0.4 CC(=O)n1ccnc1
Canonical SMILES CACTVS 3.385 CC(=O)n1ccnc1
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=O)n1ccnc1

IUPAC InChI

InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3

IUPAC InChI key

VIHYIVKEECZGOU-UHFFFAOYSA-N
6EX

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-24

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned



6EX : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 2.151 1.144 0.0020
2 CAG C C2 N N N 0 1.324 -0.116 -0.0010
3 OAB O O1 N N N 0 1.866 -1.195 -0.0020
4 NAH N N1 N Y N 0 -0.022 -0.038 -0.0010
5 CAD C C3 N Y N 0 -0.904 -1.094 0.0030
6 CAC C C4 N Y N 0 -2.141 -0.567 0.0010
7 NAF N N2 N Y N 0 -2.03 0.771 -0.0040
8 CAE C C5 N Y N 0 -0.77 1.103 0.0010
9 H1 H H1 N N N 0 1.921 1.728 0.892
10 H2 H H2 N N N 0 3.209 0.883 0.0020
11 H3 H H3 N N N 0 1.921 1.731 -0.887
12 H4 H H4 N N N 0 -0.651 -2.144 0.0060
13 H5 H H5 N N N 0 -3.065 -1.125 0.0030
14 H6 H H6 N N N 0 -0.383 2.111 0.0040



6EX : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAB CAG O C doub 1.21 N N
2 CAG CAA C C sing 1.51 N N
3 CAG NAH C N sing 1.35 N N
4 CAD NAH C N sing 1.38 N Y
5 CAD CAC C C doub 1.34 N Y
6 NAH CAE N C sing 1.36 N Y
7 CAC NAF C N sing 1.34 N Y
8 CAE NAF C N doub 1.3 N Y
9 CAA H1 C H sing 1.09 N N
10 CAA H2 C H sing 1.09 N N
11 CAA H3 C H sing 1.09 N N
12 CAD H4 C H sing 1.08 N N
13 CAC H5 C H sing 1.08 N N
14 CAE H6 C H sing 1.08 N N



6EX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6EX 5ixx Open in New Window Bound ligand 2 1