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D2A : Summary
Code ![](/pdbe/static/images/help.png)
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D2A
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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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2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE
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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 |
10.04 |
[N@H]=C(N)c1ccc(cc1)c4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4 |
SMILES
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CACTVS |
3.341 |
NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4ccc(cc4)C(=N)N)N |
Canonical SMILES
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CACTVS |
3.341 |
NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(\c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4ccc(cc4)C(=N)N)/N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H18N6/c22-19(23)14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-26-17-10-9-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MIMVUHYHAXPADM-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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2005-09-16
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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