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5EY : Summary
Code
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5EY
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One-letter code
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X
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Molecule name
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(3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
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Systematic names
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Formula
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C22 H20 O7
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Formal charge
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0
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Molecular weight
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396.39 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)c1c(ccc2OCC(Oc12)CCC(=O)O)/C=C4\c3ccccc3CC4O |
SMILES
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CACTVS |
3.385 |
O[CH]1Cc2ccccc2C1=Cc3ccc4OC[CH](CCC(O)=O)Oc4c3C(O)=O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OC(CO4)CCC(=O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@@H]1Cc2ccccc2\C1=C/c3ccc4OC[C@@H](CCC(O)=O)Oc4c3C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc\2c(c1)C[C@H](/C2=C/c3ccc4c(c3C(=O)O)O[C@@H](CO4)CCC(=O)O)O |
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IUPAC InChI | InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)29-14(11-28-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17-/m1/s1 |
IUPAC InChI key | XIXYPFWIBKASTA-CKJSUDJYSA-N |
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wwPDB Information |
Atom count
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49 (29 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-11-14
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Last modified at
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2014-09-05
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Status
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Released
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Obsoleted
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Not Assigned
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