Chemical Components in the PDB

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BRN : Summary

Code

BRN

One-letter code

X

Molecule name

BERENIL

Synonyms

DIMINAZINE ACETURATE
1,3-TRIS-(4'AMIDINOPHENYL)TRIAZINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide
OpenEye OEToolkits 1.5.0 4-[(2E)-2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide

Formula

C14 H15 N7

Formal charge

0

Molecular weight

281.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(=N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H])N)cc2
SMILES CACTVS 3.341 NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C(=N)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N

IUPAC InChI

InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)

IUPAC InChI key

XNYZHCFCZNMTFY-UHFFFAOYSA-N
BRN

wwPDB Information

Atom count

36 (21 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

2020-06-17

Status

Released

Obsoleted

Not Assigned