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5YE : Summary
Code ![](/pdbe/static/images/help.png)
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5YE
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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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6-[[ethyl-(4-fluorophenyl)amino]methyl]-2,3-dihydro-1~{H}-cyclopenta[3,4][1,3]thiazolo[1,4-~{a}]pyrimidin-8-one
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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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C18 H18 F N3 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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343.418 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 |
CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F |
Canonical SMILES
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CACTVS |
3.385 |
CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(F)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CCN(CC1=CC(=O)N2C3=C(CCC3)SC2=N1)c4ccc(cc4)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H18FN3OS/c1-2-21(14-8-6-12(19)7-9-14)11-13-10-17(23)22-15-4-3-5-16(15)24-18(22)20-13/h6-10H,2-5,11H2,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MKBFOAQLSFHEGN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (24 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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2016-01-05
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Last modified at ![](/pdbe/static/images/help.png)
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2016-02-19
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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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