LigandBoxID:D07665

NAME:Cetrorelix;Cetrotide
SMILES: CC(CC(C(NC(C(N6CCCC6C(NC(C(=O)N)C)=O)=O)CCCNC(=N)N)=O)NC(C(NC(C(Cc2ccc(cc2)O)NC(C(NC(C(Cc1cccnc1)NC(C(Cc3ccc(cc3)[Cl])NC(C(Cc4ccc5ccccc5c4)NC(=O)C)=O)=O)=O)CO)=O)=O)CCCNC(=O)N)=O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D07665

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C70H92N17O14Cl 1431.064 0 20
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
16 10 -0.5491 -8.6179
LOGS LOGP    
$$$$ -0.7085    

Links to the same SMILES compounds

LIGANDBOX D01685 KSH2016-04037400
CHEMBL CHEMBL1200490


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