LigandBoxID:D02212

NAME:Ipratropium bromide hydrate;Ipratropium bromide;Atrovent
SMILES: OCC(c1ccccc1)C(OC2CC3CCC(N3(C(C)C)C)C2)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D02212

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H30NO3 332.464 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 3 -3.8487 -12.0054
LOGS LOGP    
1.0532 -0.6262    

Links to the same SMILES compounds

LIGANDBOX C07052 HTS1610-01127280 HTS1610-01127281 HTS1610-01127282 HTS1610-01127283
HTS1610-04270084 HTS1610-04270085 KSH2016-03557673 PDB_X8M
CHEMBL CHEMBL1237056 CHEMBL1237108 CHEMBL1237167 CHEMBL1256907 CHEMBL1314073
CHEMBL1398588 CHEMBL1464005 CHEMBL1615433 CHEMBL1621597 CHEMBL1711202 CHEMBL1740585
CHEMBL1908368
ZINC ZINC13782937 ZINC13907155
PUBCHEM 10181949 10207394 10226394 10296141 114901
11505624 11553369 11607684 11643165 11988385 16219506
16718562 16738693 23725848 23725849 23725850 23725899
23725900 23725901 23725902 23725903 23725955 23725956
24776466 24779700 24779772 24847742 24847804 24900753
25128274 25897919 31098 3746 43232 441337
45039588 45039589 46240922 46781982 46781983 51052074
52944296 56841031 5702073 5702074 59101063 592261
657308 657309 6604365 9797643 9810700 9873133
9895847 9895848 9896901 9903092 9946356 9969258


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