Chemical Components in the PDB

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8A2 : Summary

Code

8A2

One-letter code

X

Molecule name

3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal

Formula

C9 H7 Br F2 O

Formal charge

0

Molecular weight

249.052 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cc(CCC=O)c(F)cc1Br
SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc(c1F)Br)F)CCC=O
Canonical SMILES CACTVS 3.385 Fc1cc(CCC=O)c(F)cc1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc(c1F)Br)F)CCC=O

IUPAC InChI

InChI=1S/C9H7BrF2O/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h3-5H,1-2H2

IUPAC InChI key

JXYLPBJZJRAAJO-UHFFFAOYSA-N
8A2

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-01

Last modified at

2022-09-09

Status

Released

Obsoleted

Not Assigned



8A2 : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 1.329 0.084 0.068
2 C3 C C2 N Y N 0 0.51 1.194 0.156
3 C4 C C3 N Y N 0 -0.847 1.036 0.383
4 C6 C C4 N Y N 0 -1.383 -0.232 0.521
5 C7 C C5 N N N 0 -2.86 -0.404 0.768
6 C8 C C6 N N N 0 -3.605 -0.394 -0.568
7 C9 C C7 N N N 0 -5.082 -0.565 -0.322
8 C11 C C8 N Y N 0 -0.564 -1.342 0.433
9 C12 C C9 N Y N 0 0.792 -1.186 0.206
10 F5 F F1 N N N 0 -1.648 2.121 0.47
11 F13 F F2 N N N 0 1.591 -2.271 0.114
12 O10 O O1 N N N 0 -5.864 0.244 -0.758
13 BR2 BR BR1 N N N 0 3.181 0.299 -0.25
14 H1 H H1 N N N 0 0.928 2.184 0.048
15 H2 H H2 N N N 0 -3.036 -1.352 1.276
16 H3 H H3 N N N 0 -3.222 0.414 1.391
17 H4 H H4 N N N 0 -3.429 0.554 -1.076
18 H5 H H5 N N N 0 -3.243 -1.212 -1.191
19 H6 H H6 N N N 0 -5.44 -1.412 0.245
20 H7 H H7 N N N 0 -0.983 -2.332 0.541



8A2 : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O10 C9 O C doub 1.21 N N
2 C9 C8 C C sing 1.51 N N
3 C8 C7 C C sing 1.53 N N
4 F5 C4 F C sing 1.35 N N
5 C7 C6 C C sing 1.51 N N
6 C4 C6 C C doub 1.38 N Y
7 C4 C3 C C sing 1.38 N Y
8 C6 C11 C C sing 1.38 N Y
9 C3 C1 C C doub 1.38 N Y
10 C11 C12 C C doub 1.38 N Y
11 C1 C12 C C sing 1.39 N Y
12 C1 BR2 C BR sing 1.89 N N
13 C12 F13 C F sing 1.35 N N
14 C3 H1 C H sing 1.08 N N
15 C7 H2 C H sing 1.09 N N
16 C7 H3 C H sing 1.09 N N
17 C8 H4 C H sing 1.09 N N
18 C8 H5 C H sing 1.09 N N
19 C9 H6 C H sing 1.08 N N
20 C11 H7 C H sing 1.08 N N



8A2 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
8A2 7w3l Open in New Window Bound ligand 1 1
8A2 7xe3 Open in New Window Bound ligand 2 1