Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IT4 : Summary

Code

IT4

One-letter code

X

Molecule name

4-bromanyl-2-oxidanyl-benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-bromanyl-2-oxidanyl-benzoic acid

Formula

C7 H5 Br O3

Formal charge

0

Molecular weight

217.017 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc(Br)cc1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(Br)cc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)O)C(=O)O

IUPAC InChI

InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

IUPAC InChI key

FYAKLZKQJDBBKW-UHFFFAOYSA-N
IT4

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-11

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned



IT4 : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 0.344 -1.35 -0.01
2 C5 C C2 N Y N 0 0.982 -0.118 0.001
3 C6 C C3 N Y N 0 0.244 1.05 0.014
4 C7 C C4 N Y N 0 -1.142 0.997 0.015
5 C3 C C5 N Y N 0 -1.031 -1.421 -0.009
6 O1 O O1 N N N 0 -3.88 -1.512 -0.006
7 C1 C C6 N N N 0 -3.261 -0.315 0.005
8 O2 O O2 N N N 0 -3.918 0.708 0.017
9 C2 C C7 N Y N 0 -1.789 -0.246 0.004
10 BR1 BR BR1 N N N 0 2.871 -0.036 0.0
11 O3 O O3 N N N 0 -1.867 2.143 0.029
12 H1 H H1 N N N 0 0.929 -2.257 -0.025
13 H2 H H2 N N N 0 0.747 2.006 0.023
14 H3 H H3 N N N 0 -1.523 -2.382 -0.019
15 H4 H H4 N N N 0 -4.847 -1.507 -0.004
16 H5 H H5 N N N 0 -2.079 2.485 -0.851



IT4 : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C3 C C doub 1.38 N Y
2 C4 C5 C C sing 1.39 N Y
3 C3 C2 C C sing 1.4 N Y
4 BR1 C5 BR C sing 1.89 N N
5 C5 C6 C C doub 1.38 N Y
6 O2 C1 O C doub 1.22 N N
7 C2 C1 C C sing 1.47 N N
8 C2 C7 C C doub 1.4 N Y
9 C1 O1 C O sing 1.35 N N
10 C6 C7 C C sing 1.39 N Y
11 C7 O3 C O sing 1.36 N N
12 C4 H1 C H sing 1.08 N N
13 C6 H2 C H sing 1.08 N N
14 C3 H3 C H sing 1.08 N N
15 O1 H4 O H sing 0.97 N N
16 O3 H5 O H sing 0.97 N N



IT4 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
IT4 7gpy Open in New Window Bound ligand 1 1
IT4 7zfn Open in New Window Bound ligand 2 1