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SWF : Summary
Code
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SWF
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One-letter code
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X
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Molecule name
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S-WARFARIN
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Systematic names
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Formula
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C19 H16 O4
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Formal charge
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0
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Molecular weight
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308.328 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(C)CC(C1=C(O)c2c(OC1=O)cccc2)c3ccccc3 |
SMILES
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CACTVS |
3.341 |
CC(=O)C[CH](c1ccccc1)C2=C(O)c3ccccc3OC2=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(=O)CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC(=O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)C[C@@H](c1ccccc1)C2=C(c3ccccc3OC2=O)O |
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IUPAC InChI | InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1 |
IUPAC InChI key | PJVWKTKQMONHTI-HNNXBMFYSA-N |
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wwPDB Information |
Atom count
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39 (23 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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2003-04-24
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Last modified at
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2011-11-03
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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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