Chemical Components in the PDB

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W8K : Summary

Code

W8K

One-letter code

X

Molecule name

N-[(3-bromophenyl)methyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3-bromophenyl)methyl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[(3-bromophenyl)methyl]ethanamide

Formula

C9 H10 Br N O

Formal charge

0

Molecular weight

228.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(CNC(C)=O)ccc1
SMILES CACTVS 3.385 CC(=O)NCc1cccc(Br)c1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCc1cccc(c1)Br
Canonical SMILES CACTVS 3.385 CC(=O)NCc1cccc(Br)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NCc1cccc(c1)Br

IUPAC InChI

InChI=1S/C9H10BrNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)

IUPAC InChI key

UVPIDNMBEZYIIU-UHFFFAOYSA-N
W8K

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned



W8K : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C1 N Y N 0 1.521 0.376 0.001
2 C8 C C2 N Y N 0 0.271 -0.05 -0.411
3 C1 C C3 N N N 0 -4.153 -0.612 0.125
4 C5 C C4 N Y N 0 0.643 2.567 0.403
5 C6 C C5 N Y N 0 1.707 1.685 0.408
6 C4 C C6 N Y N 0 -0.606 2.142 -0.009
7 C3 C C7 N Y N 0 -0.792 0.834 -0.415
8 C2 C C8 N N N 0 -2.154 0.371 -0.864
9 BR BR BR1 N N N 0 2.974 -0.834 0.015
10 N N N1 N N N 0 -2.901 -0.14 0.288
11 O O O1 N N N 0 -4.661 -0.613 -0.976
12 C C C9 N N N 0 -4.921 -1.137 1.31
13 H1 H H1 N N N 0 0.126 -1.071 -0.729
14 H2 H H2 N N N 0 0.788 3.589 0.72
15 H3 H H3 N N N 0 2.683 2.017 0.73
16 H4 H H4 N N N 0 -1.437 2.831 -0.012
17 H5 H H5 N N N 0 -2.695 1.207 -1.306
18 H6 H H6 N N N 0 -2.043 -0.421 -1.605
19 H8 H H8 N N N 0 -4.729 -2.204 1.423
20 H7 H H7 N N N 0 -2.494 -0.139 1.169
21 H9 H H9 N N N 0 -4.602 -0.613 2.211
22 H10 H H10 N N N 0 -5.987 -0.974 1.154



W8K : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR C7 BR C sing 1.89 N N
2 C7 C8 C C doub 1.38 N Y
3 C7 C6 C C sing 1.38 N Y
4 C8 C3 C C sing 1.38 N Y
5 C C1 C C sing 1.51 N N
6 C6 C5 C C doub 1.38 N Y
7 N C1 N C sing 1.35 N N
8 N C2 N C sing 1.47 N N
9 C1 O C O doub 1.21 N N
10 C3 C2 C C sing 1.51 N N
11 C3 C4 C C doub 1.38 N Y
12 C5 C4 C C sing 1.38 N Y
13 C8 H1 C H sing 1.08 N N
14 C5 H2 C H sing 1.08 N N
15 C6 H3 C H sing 1.08 N N
16 C4 H4 C H sing 1.08 N N
17 C2 H5 C H sing 1.09 N N
18 C2 H6 C H sing 1.09 N N
19 N H7 N H sing 0.97 N N
20 C H8 C H sing 1.09 N N
21 C H9 C H sing 1.09 N N
22 C H10 C H sing 1.09 N N



W8K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
W8K 5su4 Open in New Window Bound ligand 4 1