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4JY : Summary
Code ![](/pdbe/static/images/help.png)
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4JY
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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-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
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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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C28 H30 F N5 O2
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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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487.569 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 |
CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3)Nc4ccc(cc4)C(=N)N |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4)/N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FEJKACPKVXNBAK-AREMUKBSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (36 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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2015-03-24
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Last modified at ![](/pdbe/static/images/help.png)
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2015-04-24
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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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