LigandBoxID:PDB_CMK

NAME:CMK;CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
SMILES: OCC(C1OC(OP(OCC3OC(N2C=CC(=NC2=O)N)C(C3O)O)(=O)O)(CC(C1O)O)C(=O)O)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

PDB_LIGAND
CMK(PDBeCHEM) CMK(ChemComp)

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H24N3O15P 541.359 -2 8
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
16 9 3.2327 -1.5754
LOGS LOGP    
$$$$ -2.5340    

Links to the same SMILES compounds

LIGANDBOX C04121
PUBCHEM 11421383 25245873 25245874 2917 445888
46873830 46878557 46936984


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