Chemical Components in the PDB

pdbe.org/chem
spacer

DB9 : Summary

Code

DB9

One-letter code

X

Molecule name

2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZOLE-6-CARBOXIMIDAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(4'-carbamimidoylbiphenyl-3-yl)-1H-benzimidazole-6-carboximidamide
OpenEye OEToolkits 1.5.0 2-[3-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide

Formula

C21 H18 N6

Formal charge

0

Molecular weight

354.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [N@H]=C(N)c1ccc(cc1)c4cccc(c3nc2ccc(cc2n3)C(=[N@H])N)c4
SMILES CACTVS 3.341 NC(=N)c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(=N[H])N)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)/C(=N\[H])/N)/N

IUPAC InChI

InChI=1S/C21H18N6/c22-19(23)13-6-4-12(5-7-13)14-2-1-3-16(10-14)21-26-17-9-8-15(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)

IUPAC InChI key

LRMPNDUSMWYCMH-UHFFFAOYSA-N
DB9

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned