Ligand
Ligand Name:   Ertapenem
Ligand Type:   non-polymer
Ligand ID:   COVPDB89 PubChem:   150610
Synonym(s):  
  •   153832-46-3
  • invanz
  • unii-g32f6eid2h
  • (4r,5s,6s)-3-[(3s,5s)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • invanz (tn)
  • g32f6eid2h
  • c22h25n3o7s
  • chebi:404903
  • (1r,5s,6s,8r,2's,4's)-2-(2-(3-carboxyphenylcarbamoyl)pyrrolidin-4-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapenem-3-carboxylic acid
  • (4r,5s,6s)-3-((3s,5s)-5-((3-carboxyphenyl)carbamoyl)pyrrolidin-3-ylthio)-6-((r)-1-hydroxyethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-({(3s,5s)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • ertapenem (inn)
  • ertapenem [inn:ban]
  • hsdb 8020
  • (4r,5s,6s)-3-{[(3s,5s)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • chembl1359
  • schembl34454
  • gtpl10906
  • aob6700
  • dtxsid50165456
  • zinc3918453
  • akos015895077
  • ac-6814
  • db00303
  • ncgc00387409-02
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3s,5s)-5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1r)-1-hydroxyethyl-4-methyl-7-oxo-, (4r,5s,6s)-
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4r-(3(3s*,5s*),4alpha,5beta,6beta(r*)))-
  • d07908
  • 832e463
  • q553220
show 29 synonym(s)
DrugBank:   DB00303 ChEMBL:   CHEMBL1359
Canonical SMILES:   C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1
Molecular Formula:   C22H25N3O7S Mol. Weight:   475.14133 logP:   0.9407
HBD:   5 HBA:   7
#Rotatable Bonds:   7 TPSA:   156.27

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase Q93F76 (Q93F76_PSEAI) Pseudomonas aeruginosa 4QU3 1RG
-
-
SHOW
Beta-lactamase P9WKD3 (BLAC_MYCTU) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) 3M6H 2RG
-
-
SHOW
ErfK/YbiS/YcfS/YnhG family protein Q3Y185 (Q3Y185_ENTFD) Enterococcus faecium (strain ATCC BAA-472 / TX0016 / DO) 3ZGP 1RG
-
-
SHOW
Beta-lactamase P9WKD3 (BLAC_MYCTU) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) 3M6B 1RG
-
-
SHOW
L,D-transpeptidase 2 I6Y9J2 (LDT2_MYCTU) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) 6IYV 2RG
-
-
SHOW
Beta-lactamase Q7BNC2 (Q7BNC2_ECOLX) Escherichia coli 6SKR 1RG
-
-
SHOW