LigandBoxID:D04479

NAME:Hyoscyamine hydrobromide
SMILES: OCC(c1ccccc1)C(OC2CC3CCC(N3C)C2)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D04479

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H24NO3 290.383 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 3 -3.8994 -12.3234
LOGS LOGP    
-3.1257 3.7064    

Links to the same SMILES compounds

LIGANDBOX C01479 C02046 D00113 D00147 D00719
D02069 HTS1610-00141695 HTS1610-00141696 HTS1610-00337676 HTS1610-00337677 HTS1610-00337678
HTS1610-00337679 HTS1610-02682776 HTS1610-02682777 HTS1610-02682894 HTS1610-02682895 KSH2016-00018259
KSH2016-00591089 KSH2016-01617702 KSH2016-01617731 KSH2016-03965573 PDB_OIN
CHEMBL CHEMBL1256843 CHEMBL1257084 CHEMBL1331216 CHEMBL1363694 CHEMBL1379091
CHEMBL1396281 CHEMBL1607275 CHEMBL1628421 CHEMBL1628453 CHEMBL1697713 CHEMBL1697729
CHEMBL195 CHEMBL517712 CHEMBL520386 CHEMBL612121 CHEMBL9751
ZINC ZINC00000056 ZINC00057173 ZINC12358661 ZINC12503096
PUBCHEM 10017172 10062878 10379698 10402034 10924272
11479437 11642575 11779050 11781260 11822450 12310714
12310716 12310717 154417 17184 174174 18530349
20112166 20733 20846167 20976638 21090485 21608699
21703231 21880599 23298560 23616082 23618471 23618472
23622704 23622705 23624038 23624040 23624042 23624043
23624044 23624052 23702776 23715663 23724783 24847431
24847781 24847807 24847973 25817 3661 36634
3819933 43834423 44144468 44146252 44147163 44224297
44230070 44296569 44559583 46877428 50919074 51051762
517295 52507 52941202 5318386 53317465 5351566
54272005 54272006 54597264 57473071 57485330 57485381
57494101 5927 6321299 6325383 6334600 637577
638022 64659 64661 64663 64691 64692
64693 64694 64697 64698 6542157 656678
6604498 6931560 9862125 9870724 9914450 9929278


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