Chemical Components in the PDB

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MBB : Summary

Code

MBB

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N,3-trimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline
OpenEye OEToolkits 1.5.0 N,N,3-trimethyl-4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline

Formula

C28 H31 N7

Formal charge

0

Molecular weight

465.593 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(c1ccc(N(C)C)cc1C)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN(C)CC6
SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6C)N(C)C
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]c5ccc(cc5n4)N6CCN(CC6)C)N(C)C
Canonical SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6C)N(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]c5ccc(cc5n4)N6CCN(CC6)C)N(C)C

IUPAC InChI

InChI=1S/C28H31N7/c1-18-15-20(33(2)3)6-8-22(18)28-30-23-9-5-19(16-25(23)32-28)27-29-24-10-7-21(17-26(24)31-27)35-13-11-34(4)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,29,31)(H,30,32)

IUPAC InChI key

ADKLMOJIJGHCCD-UHFFFAOYSA-N
MBB

wwPDB Information

Atom count

66 (35 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