Ligand
Ligand Name:   temocillin
Ligand Type:   non-polymer
Ligand ID:   COVPDB1388 PubChem:   171758
Synonym(s):  
  •   temocillinum
  • temocillina
  • temocilline
  • 66148-78-5
  • negaban
  • temocillin disodium
  • brl 17421 [as sodium]
  • n-((2s,5r,6s)-2-carboxy-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-3-thiophenemalonamic acid
  • chebi:51817
  • 61545-06-0
  • brl-17421
  • (2s,5r,6s)-6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • brl 17421
  • temocilline [inn-french]
  • temocillinum [inn-latin]
  • temocillina [inn-spanish]
  • 6beta-[carboxy(thiophen-3-yl)acetamido]-6-methoxy-2,2-dimethylpenam-3alpha-carboxylic acid
  • (2s,5r,6s)-6-{[carboxy(3-thienyl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6s)-6-{[carboxy(thiophen-3-yl)acetyl]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • einecs 266-184-1
  • temocillin [usan:inn:ban]
  • temocillin (usan)
  • schembl34084
  • chembl1276310
  • brl 17421 free acid
  • brl-17421 free acid
  • gtpl10926
  • dtxsid201009398
  • brl17421
  • db12343
  • (2s,5r,6s)-6-[(3-hydroxy-3-oxo-2-thiophen-3-ylpropanoyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((carboxy-3-thienylacetyl)amino)-6-methoxy-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6alpha))-
  • d06064
  • 148t785
  • q3983108
  • (2s,5r,6s)-6-(2-carboxy-2-(thiophen-3-yl)acetamido)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6s)-6-[2-carboxy(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
show 36 synonym(s)
DrugBank:   DB12343 ChEMBL:   CHEMBL1276310
Canonical SMILES:   CO[C@]1(NC(=O)C(C(O)=O)C2=CSC=C2)[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1
Molecular Formula:   C16H18N2O7S2 Mol. Weight:   414.05554 logP:   0.5221
HBD:   3 HBA:   7
#Rotatable Bonds:   6 TPSA:   133.24

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase Q9L5C7 (Q9L5C7_ECOLX) Escherichia coli 6UNB TJ7
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Peptidoglycan D,D-transpeptidase FtsI G3XD46 (FTSI_PSEAE) Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) 6UN1 TJ7
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