LigandBoxID:D00767

NAME:Vecuronium bromide;Norcuron
SMILES: CC(OC3CC4CCC5C(C4(CC3N1CCCCC1)C)CCC6(C(C(N2(CCCCC2)C)CC65)OC(=O)C)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00767

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C34H58N2O4 558.848 2 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 10 -5.3882 -15.4033
LOGS LOGP    
-1.6648 1.7197    

Links to the same SMILES compounds

LIGANDBOX C07553 KSH2016-03834076
CHEMBL CHEMBL1200629 CHEMBL1201219
ZINC ZINC04097404 ZINC15449328 ZINC15449330 ZINC15449331 ZINC15449333
ZINC19685782 ZINC19685784 ZINC19685786 ZINC61389394 ZINC61389396
PUBCHEM 10415356 11520260 11520261 11707455 11721808
13267728 17571579 20056719 20056720 28280233 28280234
28280237 28280238 28280241 28280242 39764 39765
40473180 4475886 45073411 45073412 51052079 5284634
5284635 52897245 52897246 52897247 52897248 57369717
57369718 57741472 9807829 9810411 9852338


[Back to top page]