Chemical Components in the PDB

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BBZ : Summary

Code

BBZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N-dimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline
OpenEye OEToolkits 1.5.0 N,N-dimethyl-4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline

Formula

C27 H29 N7

Formal charge

0

Molecular weight

451.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(c1ccc(N(C)C)cc1)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN(C)CC6
SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(C)C
SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c4)nc([nH]5)c6ccc(cc6)N(C)C
Canonical SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c4)nc([nH]5)c6ccc(cc6)N(C)C

IUPAC InChI

InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)

IUPAC InChI key

VMCOQLKKSNQANE-UHFFFAOYSA-N
BBZ

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned