Chemical Components in the PDB

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SWF : Summary

Code

SWF

One-letter code

X

Molecule name

S-WARFARIN

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]-2H-chromen-2-one
OpenEye OEToolkits 1.5.0 4-hydroxy-3-[(1S)-3-oxo-1-phenyl-butyl]chromen-2-one

Formula

C19 H16 O4

Formal charge

0

Molecular weight

308.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C)CC(C1=C(O)c2c(OC1=O)cccc2)c3ccccc3
SMILES CACTVS 3.341 CC(=O)C[CH](c1ccccc1)C2=C(O)c3ccccc3OC2=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O
Canonical SMILES 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

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
SWF

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-24

Last modified at

2011-11-03

Status

Released

Obsoleted

Not Assigned