Ligand
Ligand Name:   Mecillinam
Ligand Type:   non-polymer
Ligand ID:   COVPDB693 PubChem:   36273
Synonym(s):  
  •   amdinocillin
  • penicillin hx
  • coactin
  • 32887-01-7
  • mecilinamo
  • mecillinamum
  • fl 1060
  • ro 10-9070
  • mecillinam (inn)
  • unii-v10579p3qz
  • hexacillin
  • selexidin
  • chembl530
  • v10579p3qz
  • mecillinam [inn]
  • (2s,5r,6r)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • dsstox_cid_2584
  • dsstox_rid_76643
  • dsstox_gsid_22584
  • 79580-20-4
  • mecilinamo [inn-spanish]
  • mecillinamum [inn-latin]
  • (2s,5r,6r)-6-(((e)-azepan-1-ylmethylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-{[(1e)-azepan-1-ylmethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • smr000466361
  • coactin (tn)
  • ro 109070
  • cas-32887-01-7
  • fl-1060
  • micillinam
  • amdinocillin (usan)
  • einecs 251-277-1
  • 6-((hexahydro-1h-azepin-1-yl)methyleneamino)penicillanic acid
  • amdinocillin [usan:usp]
  • (2s,5r,6r)-6-(((hexahydro-1h-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
  • ncgc00164583-01
  • ro-10-9070
  • schembl34387
  • schembl34388
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1h-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6beta))-
  • mls000759478
  • mls001424041
  • chembl258646
  • dtxsid3022584
  • hms2051e14
  • act03258
  • hy-a0269
  • zinc3830206
  • tox21_112209
  • mfcd00056869
  • zinc12469558
  • tox21_112209_1
  • ccg-100873
  • db01163
  • fs-4354
  • nc00123
  • 6beta-[(azepan-1-ylmethylidene)amino]-2,2-dimethylpenam-3alpha-carboxylic acid
  • ncgc00164583-02
  • ncgc00188988-01
  • ac-32602
  • cs-0017618
  • c21545
  • d02888
  • mecillinam, vetranal(tm), analytical standard
  • ab01209740-01
  • brd-k41051431-001-01-6
  • q13019044
  • 6beta-{[(azepan-1-yl)methylidene]amino}-2,2-dimethylpenam-3alpha-carboxylic acid
  • (2s,5r,6r)-6-((e)-azepan-1-ylmethyleneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
show 68 synonym(s)
DrugBank:   DB01163 ChEMBL:   CHEMBL356512
Canonical SMILES:   CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(O)=O
Standard InChI:   InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1
Molecular Formula:   C15H23N3O3S Mol. Weight:   325.14603 logP:   1.4062
HBD:   1 HBA:   4
#Rotatable Bonds:   3 TPSA:   73.21

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase P9WKD3 (BLAC_MYCTU) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) 3NC8 DH4
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