LigandBoxID:D00564

NAME:Warfarin sodium;Coumadin;Jantoven
SMILES: CC(CC(C=2C(Oc3ccccc3C=2O)=O)c1ccccc1)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00564

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C19H15O4 307.325 -1 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 3.1410 -4.0980
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
-0.521966982E+01 0.687214255E+00 + 1.3302

Links to the same SMILES compounds

LIGANDBOX 00096918 02443307 C01541 C20129 D01280
D08682 PDB_RWF PDB_SWF
CHEMBL CHEMBL1200772 CHEMBL1200879 CHEMBL1464 CHEMBL251073 CHEMBL251074
PUBCHEM 16204922 23665702 23706212 45791692 54678486
54678488 54682458 54684598 54686447 54688261 54689737
54689741 54693770 54695721 54698177 54698178 54698179
54710741 54710742 54711142 54723145 54727559 54727560
54727918 54729669 54741541 54741542 54741543 54741544
56842543

PDB compound with the same structure: SWF(PDBeChem Chem.Comp) RWF(PDBeChem Chem.Comp)

[Back to top page]