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Y47 : Summary
Code ![](/pdbe/static/images/help.png)
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Y47
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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-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
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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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C17 H20 N4 O3
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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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328.366 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 |
N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)=O |
SMILES
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CACTVS |
3.385 |
Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cccnc3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H20N4O3/c1-13-4-5-15(24-13)16(22)20-7-9-21(10-8-20)17(23)19-12-14-3-2-6-18-11-14/h2-6,11H,7-10,12H2,1H3,(H,19,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HGHNCKMHUMBNIY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (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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2021-02-03
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Last modified at ![](/pdbe/static/images/help.png)
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2021-02-12
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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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