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Antibacterial agent 197

CAT: 0804-HY-163399Size: 1 EachDry Ice: NoHazardous: No
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Description
Antibacterial agent 197 (compound 1-deAA) is a termination inhibitor of non-classical anhydroglycosyl receptors and anhydrowall peptide-type peptidoglycan (PG) in bacterial TGase, with activity against Staphylococcus aureus. Antibacterial agent 197 synergizes with Vancomycin and is its antibacterial adjuvant[1].
CAS Number
54387-80-3
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antibacterial-agent-197.html
Solubility
10 mM in DMSO
Smiles
OC([C@@H](C)O[C@H]([C@H]([C@@]1([H])O[C@]2([H])CO1)NC(C)=O)[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)=O
Molecular Formula
C19H30N2O12
Molecular Weight
478.45
References & Citations
[1]Zhang XL, et al. GlcNAc-1,6-anhydro-MurNAc Moiety Affords Unusual Glycosyl Acceptor that Terminates Peptidoglycan Elongation. J Am Chem Soc. 2024 Mar 8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2r)-2-[[(1r,2s,3r,4r,5r)-4-Acetamido-2-[(2s,3r,4r,5s,6r)-3-Acetamido-6-(Hydroxymethyl)-4,5-Bis(Oxidanyl)oxan-2-Yl]oxy-6,8-Dioxabicyclo[3.2.1]octan-3-Yl]oxy]propanoic Acid
CAS Number54387-80-3
PubChem CID73729048
IUPAC Name(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
Molecular FormulaC19H30N2O12
Molecular Weight478.4
XLogP-3.2
Topological Polar Surface Area202
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity738
SMILES
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C
InChI
InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1
InChIKey
MWWQKONGFKUAEK-STFZFCBQSA-N
Chemical Structure
2D Structure
2D structure of (2r)-2-[[(1r,2s,3r,4r,5r)-4-Acetamido-2-[(2s,3r,4r,5s,6r)-3-Acetamido-6-(Hydroxymethyl)-4,5-Bis(Oxidanyl)oxan-2-Yl]oxy-6,8-Dioxabicyclo[3.2.1]octan-3-Yl]oxy]propanoic Acid
CAS: 54387-80-3
CID: 73729048
Formula: C19H30N2O12
MW: 478.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.4
XLogP3-3.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass478.17987440
Monoisotopic Mass478.17987440
Topological Polar Surface Area202 Ų
Heavy Atom Count33
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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