LigandBoxID:D00616

NAME:Diltiazem hydrochloride;Cardizem;Cartia XT;Dilacor XR;Dilt-CD
SMILES: CN(CCN2C(C(C(c1ccc(cc1)OC)Sc3ccccc32)OC(=O)C)=O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00616

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H27N2O4S 415.533 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 2 -4.2584 -11.0460
LOGS LOGP    
-4.5953 3.3451    

Links to the same SMILES compounds

LIGANDBOX C06958 D03830 D07845 HTS1610-00126618 HTS1610-00126619
HTS1610-00582779 HTS1610-00582780 HTS1610-00582781 HTS1610-00582782 HTS1610-02682915 HTS1610-02682916
KSH2016-01634300
CHEMBL CHEMBL1200805 CHEMBL1333019 CHEMBL1397935 CHEMBL1417783 CHEMBL1697
CHEMBL23 CHEMBL603584
ZINC ZINC00601259 ZINC00621890 ZINC00621892 ZINC00621893
PUBCHEM 11548408 11614619 13131980 16759988 168918
198106 198107 19882930 214464 23620717 23620718
24848047 24857304 3037122 3075 3076 39186
43833359 44310032 44659717 45039052 45039053 45358970
45358971 46846848 46846849 46846961 49849631 49849632
49849633 56846705 62920 657259 6957646 6957963
6957964 6957965 978317 978318 9810783 9851516
9853162 9855336 9875049 9876568 9912140 9939519


[Back to top page]