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- ChemComp-WRS: 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE -

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Basic information

EntryDatabase: PDB chemical components / ID: WRS
Status

SWF

Status: Obsoleted / Replaced by: SWF
NameName: 4-hydroxy-3-[(1S,3S)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one
Synonyms: WARFARIN S-(-)

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Chemical information

Composition
Formula: C19H18O4 / Number of atoms: 41 / Formula weight: 310.344 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: WRS
History
Create componentMar 28, 2001
Modify descriptorJun 4, 2011
Obsolete componentNov 3, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C2Oc1ccccc1C(O)=C2C(c3ccccc3)CC(O)C
CACTVS 3.341C[CH](O)C[CH](c1ccccc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0C[C@H](C[C@@H](c1ccccc1)C2=C(c3ccccc3OC2=O)O)O

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InChI

InChI 1.03InChI=1S/C19H18O4/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/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1

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InChIKey

InChI 1.03ZUJMMGHIYSAEOU-DOMZBBRYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one
OpenEye OEToolkits 1.5.04-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-butyl]chromen-2-one

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