Chemical Components in the PDB

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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