LigandBoxID:D02405

NAME:Penicillin V benzathine
SMILES: OC(C2C(SC3C(C(N32)=O)NC(COc1ccccc1)=O)(C)C)=O

2D 3D


select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D02405

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C16H17N2O5S 349.386 -1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 3 2.1870 -4.8440
LOGS AGGREGATOR_PROBABILITY CARCINOGENICITY_FN CARCINOGENICITY_FN_AD
0.216845989E+01 0.558562060E-04 - 2.0095

Links to the same SMILES compounds

LIGANDBOX 00497777 01583917 C08126 D00497 D02506
D05411 D08360 PDB_PNV
CHEMBL CHEMBL1200852 CHEMBL1396177 CHEMBL1711169 CHEMBL1905582 CHEMBL615
ZINC ZINC01530774 ZINC01726065 ZINC03831281 ZINC03831282 ZINC03831283
ZINC05260860
PUBCHEM 10991817 11954248 12358550 12358551 12373888
12373891 13022453 131138 164549 21120045 23616334
23616583 23674330 23676814 23687231 23687878 23687879
25027778 25137862 284836 3083388 36688138 40518087
44120094 44398574 45040190 45105107 46174101 4730
4731 4769 53393488 53393489 54695542 56845283
59896310 6093178 6426739 64725 6713998 6713999
6869 6994924 6994925 7048741 7048742 7048743
9865150 9896230 9951350

PDB compound with the same structure: PNV(PDBeChem Chem.Comp)

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