Chemical Components in the PDB

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WFB : Summary

Code

WFB

One-letter code

X

Molecule name

4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide)

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide)
OpenEye OEToolkits 2.0.7 4-[2-(4-carbamimidoylphenyl)-3~{H}-benzimidazol-5-yl]benzenecarboximidamide

Formula

C21 H18 N6

Formal charge

0

Molecular weight

354.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(N)c1ccc(cc1)c1ccc2nc([NH]c2c1)c1ccc(cc1)C(=N)N
SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)C(=N)N)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/c1ccc(cc1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)/C(=N\[H])/N)\N

IUPAC InChI

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

IUPAC InChI key

PHJDIHHRXDMKMB-UHFFFAOYSA-N
WFB

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

2022-09-06

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned