azidocillin

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Ligands
azidocillin

GtoPdb Ligand ID: 12291

Synonyms: BRL 2534 | SPC 297 D

Compound class: Synthetic organic

Comment: Azidocillin is a semisynthetic penicillin derivative belonging to the β-lactam class of antibacterial compounds.

azidocillin is commercially available from our sponsors

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	8
Hydrogen bond donors	2
Rotatable bonds	6
Topological polar surface area	124.37
Molecular weight	375.1
XLogP	1.5
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=C([C@@H](c1ccccc1)N=[N+]=[N-])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Isomeric SMILES	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c1ccccc1)N=[N+]=[N-])C(=O)O)C
InChI	InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1
InChI Key	ODFHGIPNGIAMDK-NJBDSQKTSA-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/)