ME-1228 acid

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Ligands
ME-1228 acid

GtoPdb Ligand ID: 11045

Synonyms: ME1228

Comment: ME1228 is a parenteral cephalosporin antibacterial [2]. It is sensitive to hydrolysis by TEM-3 and Xanthomonas maltophilia β-lactamases.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	10
Hydrogen bond donors	4
Rotatable bonds	12
Topological polar surface area	267.23
Molecular weight	593.09
XLogP	0.1
No. Lipinski's rules broken	1

SMILES / InChI / InChIKey

Canonical SMILES	CC[n+]1ccc(cc1)SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N/O[C@H](C(=O)O)C)/c1csc(n1)N
Isomeric SMILES	CC[n+]1ccc(cc1)SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N/O[C@H](C(=O)O)C)/c1csc(n1)N
InChI	InChI=1S/C23H24N6O7S3/c1-3-28-6-4-13(5-7-28)37-8-12-9-38-20-16(19(31)29(20)17(12)22(34)35)26-18(30)15(14-10-39-23(24)25-14)27-36-11(2)21(32)33/h4-7,10-11,16,20H,3,8-9H2,1-2H3,(H4-,24,25,26,30,32,33,34,35)/p+1/b27-15+/t11-,16+,20+/m0/s1
InChI Key	HJXPKHCLLLRQDL-HFCXZPKYSA-O