flucloxacillin

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Ligands
flucloxacillin

GtoPdb Ligand ID: 10910

Synonyms: BRL-2039 | BRL2039 | floxacillin

flucloxacillin is an approved drug (UK)

Compound class: Synthetic organic

Comment: Flucloxacillin is a narrow-spectrum, semisynthetic penicillin (β-lactam) antibacterial. It is β-lactamase stable.

flucloxacillin is commercially available from our sponsors

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	6
Hydrogen bond donors	2
Rotatable bonds	5
Topological polar surface area	138.04
Molecular weight	453.06
XLogP	3.2
No. Lipinski's rules broken	0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)O)C(S2)(C)C
Isomeric SMILES	O=C1[C@@H](NC(=O)c2c(C)onc2c2c(F)cccc2Cl)[C@@H]2N1[C@@H](C(=O)O)C(S2)(C)C
InChI	InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1
InChI Key	UIOFUWFRIANQPC-JKIFEVAISA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)