Chemical Components in the PDB

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MWU : Summary

Code

MWU

One-letter code

X

Molecule name

~{N}-pyridin-2-ylprop-2-enamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-pyridin-2-ylprop-2-enamide

Formula

C8 H8 N2 O

Formal charge

0

Molecular weight

148.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C=CC(=O)Nc1ccccn1
SMILES OpenEye OEToolkits 2.0.7 C=CC(=O)Nc1ccccn1
Canonical SMILES CACTVS 3.385 C=CC(=O)Nc1ccccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 C=CC(=O)Nc1ccccn1

IUPAC InChI

InChI=1S/C8H8N2O/c1-2-8(11)10-7-5-3-4-6-9-7/h2-6H,1H2,(H,9,10,11)

IUPAC InChI key

ZUKUBTGXSHTDHA-UHFFFAOYSA-N
MWU

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-05

Last modified at

2023-12-08

Status

Released

Obsoleted

Not Assigned



MWU : Atoms of Molecule

Total Number of Atoms: 19
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 4.091 -0.24 -0.088
2 C2 C C2 N N N 0 3.063 0.602 -0.032
3 C3 C C3 N N N 0 1.689 0.082 0.031
4 O1 O O1 N N N 0 1.492 -1.119 0.032
5 N1 N N1 N N N 0 0.647 0.935 0.087
6 C4 C C4 N Y N 0 -0.657 0.447 0.039
7 N2 N N2 N Y N 0 -0.868 -0.86 0.047
8 C5 C C5 N Y N 0 -2.087 -1.364 0.003
9 C6 C C6 N Y N 0 -3.193 -0.539 -0.053
10 C7 C C7 N Y N 0 -3.014 0.838 -0.063
11 C8 C C8 N Y N 0 -1.725 1.336 -0.01
12 H1 H H1 N N N 0 5.1 0.142 -0.134
13 H2 H H2 N N N 0 3.917 -1.306 -0.082
14 H4 H H4 N N N 0 3.237 1.668 -0.034
15 H6 H H6 N N N 0 0.805 1.889 0.16
16 H7 H H7 N N N 0 -2.221 -2.436 0.01
17 H8 H H8 N N N 0 -4.187 -0.961 -0.09
18 H9 H H9 N N N 0 -3.863 1.504 -0.106
19 H10 H H10 N N N 0 -1.549 2.402 -0.011



MWU : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.33 N N
2 C2 C3 C C sing 1.47 N N
3 C3 N1 C N sing 1.35 N N
4 C3 O1 C O doub 1.22 N N
5 N1 C4 N C sing 1.39 N N
6 N2 C4 N C doub 1.32 N Y
7 N2 C5 N C sing 1.32 N Y
8 C4 C8 C C sing 1.39 N Y
9 C5 C6 C C doub 1.38 N Y
10 C8 C7 C C doub 1.38 N Y
11 C6 C7 C C sing 1.39 N Y
12 C1 H1 C H sing 1.08 N N
13 C1 H2 C H sing 1.08 N N
14 C2 H4 C H sing 1.08 N N
15 N1 H6 N H sing 0.97 N N
16 C5 H7 C H sing 1.08 N N
17 C6 H8 C H sing 1.08 N N
18 C7 H9 C H sing 1.08 N N
19 C8 H10 C H sing 1.08 N N



MWU : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
MWU 8hv2 Open in New Window Bound ligand 1 1
MWU 8hv3 Open in New Window Bound ligand 1 1
MWU 8hv4 Open in New Window Bound ligand 1 1