LigandBoxID:D08526

NAME:Spectinomycin;SPCM;Adspec;Prospec
SMILES: CNC1C(C(C3OC2(C(CC(OC2OC3C1O)C)=O)O)NC)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08526

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C14H26N2O7 334.369 2 7
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
7 9 -7.2592 -15.8149
LOGS LOGP    
-0.3165 -1.3674    

Links to the same SMILES compounds

LIGANDBOX C02078 C11619 D00869 HTS1610-00157093 HTS1610-00157094
HTS1610-00157095 HTS1610-00157096 HTS1610-00353610 HTS1610-00353611 KSH2016-01630687 KSH2016-01875417
PDB_SCM
CHEMBL CHEMBL1167 CHEMBL1200407 CHEMBL1366668 CHEMBL1443447 CHEMBL1969020
CHEMBL1972663 CHEMBL2009700
ZINC ZINC03831465 ZINC03831466 ZINC03831467 ZINC03831468 ZINC03977914
ZINC03977914 ZINC03977914 ZINC04521841 ZINC11592792 ZINC11592793 ZINC11592794
ZINC11592794 ZINC11592794 ZINC11592795 ZINC17027568 ZINC44607957 ZINC44607957
ZINC44607957 ZINC44784025 ZINC44784025 ZINC44784025 ZINC57406608 ZINC57406609
ZINC57406610 ZINC57406611 ZINC71789713 ZINC71789713 ZINC71789714 ZINC71789714
ZINC71789715 ZINC71789715 ZINC71789716 ZINC71789716
PUBCHEM 11865468 11865469 11865470 11865471 11865472
11865473 11865474 11865475 11870427 15541 16757733
16757734 2021 20449796 21835941 22568556 23624066
24192110 24747691 25008033 25008035 25008036 3033928
30971 3915039 42052036 42052037 42052038 42052039
42052040 42052041 42052042 42052043 44120109 44120110
44659747 45114109 46864228 49842936 51403821 52441804
52441805 52441806 52441807 53298595 53298596 53352600
5458479 5702259 5702260 59098412 64740 64769
64770 64771 6604362 6604671


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