LigandBoxID:PDB_CCQ

NAME:CCQ;L-CARNITINYL-COA INNER SALT
SMILES: O=C(CCNC(C(C(COP(OP(OCC1OC(N3CNc2c(ncnc32)N)C(C1OP(=O)(O)O)O)(=O)O)(=O)O)(C)C)O)=O)NCCSC(CC(CN(C)(C)C)O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

PDB_LIGAND
CCQ(PDBeCHEM) CCQ(ChemComp)

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C28H46N8O18P3S 907.701 -3 7
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
21 6 1.6597 0.9477
LOGS LOGP    
$$$$ -5.3242    

Links to the same SMILES compounds

LIGANDBOX C20750


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