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B9K : Summary
Code ![](/pdbe/static/images/help.png)
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B9K
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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-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
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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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C20 H23 N5 O S
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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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381.495 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4 |
Canonical SMILES
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CACTVS |
3.385 |
CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IATSSYNKRCFJAY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (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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2017-09-26
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-03
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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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