MetaADEDB: Drug

MetaADEDB 2.0 @ LMMD

bacitracin zinc, neomycin sulfate, polymyxin B, drug combination

(HQXXUNOALAIGFF-DGZWAERASA-L)

Structure

SMILES: OS(=O)(=O)O.OS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N.NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)Cc1ccccc1)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H](C(O)C)NC(=O)[C@@H](NC(=O)CCCCC(C)C)CCN.NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(=O)[O-])NC(=O)[C@H](C(CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C1CN=C(S1)[C@H](C(CC)C)N)CC(C)C)CCC(=O)[O-].[Zn+2]
Molecular Formula:: C144H247N39O50S3Zn
Molecular Weight:: 3486.310
Log P:: -1.0535
Hydrogen Bond Acceptor:: 89
Hydrogen Bond Donor:: 50
TPSA:: 1571.56
CAS Number(s):: 8057-37-2