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RKY : Summary
Code ![](/pdbe/static/images/help.png)
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RKY
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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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
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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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C13 H14 O5
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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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250.247 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 |
c1cc(C(CCC(O)=O)=O)cc2c1OCCCO2 |
SMILES
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CACTVS |
3.385 |
OC(=O)CCC(=O)c1ccc2OCCCOc2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1C(=O)CCC(=O)O)OCCCO2 |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)CCC(=O)c1ccc2OCCCOc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1C(=O)CCC(=O)O)OCCCO2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RQYNFIARXFWNDM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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32 (18 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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2020-02-13
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Last modified at ![](/pdbe/static/images/help.png)
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2020-07-10
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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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