epicillin   Click here for help

GtoPdb Ligand ID: 10804

Synonyms: Dexacillin® | SQ 11302 | SQ-11302 | SQ11302
Compound class: Synthetic organic
Comment: Epicillin is an amino penicillin [1-2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 138.03
Molecular weight 351.13
XLogP -2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N[C@H](C1=CCC=CC1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Isomeric SMILES N[C@H](C1=CCC=CC1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
InChI Key RPBAFSBGYDKNRG-NJBDSQKTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
2996 epicillin
Synonyms Click here for help
Dexacillin® | SQ 11302 | SQ-11302 | SQ11302
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 1025
Other databases
CAS Registry No. 26774-90-3 (source: PubChem)
ChEMBL Ligand CHEMBL2104266
DrugCentral Ligand 1025
GtoPdb PubChem SID 405560245
PubChem CID 71392
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