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WFB : Summary
Code ![](/pdbe/static/images/help.png)
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WFB
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide)
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C21 H18 N6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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354.408 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N=C(N)c1ccc(cc1)c1ccc2nc([NH]c2c1)c1ccc(cc1)C(=N)N |
SMILES
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CACTVS |
3.385 |
NC(=N)c1ccc(cc1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)C(=N)N)C(=N)N |
Canonical SMILES
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CACTVS |
3.385 |
NC(=N)c1ccc(cc1)c2ccc3nc([nH]c3c2)c4ccc(cc4)C(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
[H]/N=C(/c1ccc(cc1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)/C(=N\[H])/N)\N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | PHJDIHHRXDMKMB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2022-09-06
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Last modified at ![](/pdbe/static/images/help.png)
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2023-02-17
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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