Chemical Components in the PDB

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IA : Summary

Code

IA

One-letter code

X

Molecule name

2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[2'-(3-iodophenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium
OpenEye OEToolkits 1.5.0 2-(3-iodophenyl)-6-[6-(4-methylpiperazin-4-ium-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

Formula

C25 H24 I N6

Formal charge

1

Molecular weight

535.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1cccc(c1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6
SMILES CACTVS 3.341 C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6cccc(I)c6
SMILES OpenEye OEToolkits 1.5.0 C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)I
Canonical SMILES CACTVS 3.341 C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6cccc(I)c6
Canonical SMILES OpenEye OEToolkits 1.5.0 C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)I

IUPAC InChI

InChI=1S/C25H23IN6/c1-31-9-11-32(12-10-31)19-6-8-21-23(15-19)30-25(28-21)17-5-7-20-22(14-17)29-24(27-20)16-3-2-4-18(26)13-16/h2-8,13-15H,9-12H2,1H3,(H,27,29)(H,28,30)/p+1

IUPAC InChI key

ZEXOKHKEQNNOBG-UHFFFAOYSA-O
IA

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned