Chemical Components in the PDB

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HOE : Summary

Code

HOE

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H25 N6 O

Formal charge

1

Molecular weight

425.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1ccc(cc1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6
SMILES CACTVS 3.341 C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6
SMILES OpenEye OEToolkits 1.5.0 C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O
Canonical SMILES CACTVS 3.341 C[NH+]1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(O)cc6
Canonical SMILES OpenEye OEToolkits 1.5.0 C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)O

IUPAC InChI

InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)/p+1

IUPAC InChI key

INAAIJLSXJJHOZ-UHFFFAOYSA-O
HOE

wwPDB Information

Atom count

57 (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

2021-03-01

Status

Released

Obsoleted

Not Assigned