Chemical Components in the PDB

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R11 : Summary

Code

R11

One-letter code

X

Molecule name

4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[({1-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-benzimidazol-2-yl}methyl)amino]benzenecarboximidamide
OpenEye OEToolkits 1.5.0 4-[[1-methyl-5-[(2-methylbenzimidazol-1-yl)methyl]benzimidazol-2-yl]methylamino]benzenecarboximidamide

Formula

C25 H25 N7

Formal charge

0

Molecular weight

423.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [N@H]=C(N)c1ccc(cc1)NCc3nc2cc(ccc2n3C)Cn4c5ccccc5nc4C
SMILES CACTVS 3.341 Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(Cn4c(C)nc5ccccc45)ccc13
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)N
Canonical SMILES CACTVS 3.341 Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(Cn4c(C)nc5ccccc45)ccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/c1ccc(cc1)NCc2nc3cc(ccc3n2C)Cn4c(nc5c4cccc5)C)\N

IUPAC InChI

InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)

IUPAC InChI key

IRKPNOLLMNHSOU-UHFFFAOYSA-N
R11

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned