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Q5W : Summary
Code ![](/pdbe/static/images/help.png)
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Q5W
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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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methyl (~{Z})-3-(6-ethynylnaphthalen-2-yl)-2-methyl-prop-2-enoate
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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 H14 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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250.292 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 |
COC(=O)C(C)=Cc1ccc2cc(ccc2c1)C#C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=Cc1ccc2cc(ccc2c1)C#C)C(=O)OC |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)\C(C)=C/c1ccc2cc(ccc2c1)C#C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C/C(=C/c1ccc2cc(ccc2c1)C#C)/C(=O)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H14O2/c1-4-13-5-7-16-11-14(6-8-15(16)10-13)9-12(2)17(18)19-3/h1,5-11H,2-3H3/b12-9- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RTMGYPGQEZWRAY-XFXZXTDPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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33 (19 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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2020-05-19
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Last modified at ![](/pdbe/static/images/help.png)
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2021-05-28
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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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