Chemical Components in the PDB

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WQV : Summary

Code

WQV

One-letter code

X

Molecule name

N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(5-bromanyl-2-oxidanylidene-1~{H}-pyridin-3-yl)ethanamide

Formula

C7 H7 Br N2 O2

Formal charge

0

Molecular weight

231.047 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1C(=O)C(NC(=O)C)=CC(=C1)Br
SMILES CACTVS 3.385 CC(=O)NC1=CC(=CNC1=O)Br
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1=CC(=CNC1=O)Br
Canonical SMILES CACTVS 3.385 CC(=O)NC1=CC(=CNC1=O)Br
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1=CC(=CNC1=O)Br

IUPAC InChI

InChI=1S/C7H7BrN2O2/c1-4(11)10-6-2-5(8)3-9-7(6)12/h2-3H,1H3,(H,9,12)(H,10,11)

IUPAC InChI key

DZPXAAPHBCJNCQ-UHFFFAOYSA-N
WQV

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned



WQV : 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 N1 N N1 N N N 0 -0.21 2.123 0.049
2 C4 C C1 N N N 0 1.203 0.237 -0.047
3 C5 C C2 N N N 0 1.028 1.567 0.131
4 C6 C C3 N N N 0 -1.291 1.363 -0.211
5 O1 O O1 N N N 0 -3.205 -0.292 1.256
6 C1 C C4 N N N 0 -3.288 -0.871 0.193
7 C C C5 N N N 0 -4.538 -1.64 -0.15
8 N N N2 N N N 0 -2.263 -0.826 -0.681
9 C2 C C6 N N N 0 -1.145 -0.027 -0.408
10 O O O2 N N N 0 -2.397 1.876 -0.277
11 BR BR BR1 N N N 0 2.937 -0.511 0.065
12 C3 C C7 N N N 0 0.102 -0.584 -0.331
13 H1 H H1 N N N 0 -0.317 3.078 0.184
14 H2 H H2 N N N 0 1.882 2.194 0.341
15 H3 H H3 N N N 0 -5.249 -1.562 0.672
16 H4 H H4 N N N 0 -4.982 -1.227 -1.056
17 H5 H H5 N N N 0 -4.286 -2.688 -0.314
18 H6 H H6 N N N 0 -2.299 -1.347 -1.498
19 H7 H H7 N N N 0 0.236 -1.646 -0.474



WQV : 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 BR C4 BR C sing 1.89 N N
2 C4 C3 C C sing 1.4 N N
3 C4 C5 C C doub 1.35 N N
4 O1 C1 O C doub 1.21 N N
5 C3 C2 C C doub 1.37 N N
6 C5 N1 C N sing 1.36 N N
7 C1 N C N sing 1.35 N N
8 C1 C C C sing 1.51 N N
9 C2 N C N sing 1.4 N N
10 C2 C6 C C sing 1.41 N N
11 N1 C6 N C sing 1.35 N N
12 C6 O C O doub 1.22 N N
13 N1 H1 N H sing 0.97 N N
14 C5 H2 C H sing 1.08 N N
15 C H3 C H sing 1.09 N N
16 C H4 C H sing 1.09 N N
17 C H5 C H sing 1.09 N N
18 N H6 N H sing 0.97 N N
19 C3 H7 C H sing 1.08 N N



WQV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WQV 5s1w Open in New Window Bound ligand 1 1