Chemical Components in the PDB

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4IB : Summary

Code

4IB

One-letter code

X

Molecule name

TETRAIODOBISPHENOLA

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[2-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propan-2-yl]-2,6-bis(iodanyl)phenol

Formula

C15 H12 I4 O2

Formal charge

0

Molecular weight

731.872 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(c1cc(I)c(O)c(I)c1)c2cc(I)c(O)c(I)c2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(c1cc(c(c(c1)I)O)I)c2cc(c(c(c2)I)O)I
Canonical SMILES CACTVS 3.385 CC(C)(c1cc(I)c(O)c(I)c1)c2cc(I)c(O)c(I)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(c1cc(c(c(c1)I)O)I)c2cc(c(c(c2)I)O)I

IUPAC InChI

InChI=1S/C15H12I4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

IUPAC InChI key

ISISIYIPOKCZRJ-UHFFFAOYSA-N
4IB

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-24

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned