KP-736

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Ligands
KP-736

GtoPdb Ligand ID: 14361

Compound class: Synthetic organic

Comment: KP-736 is a cephem (β-lactam) antibacterial compound, with broad-spectrum activity against both Gram-positive and Gram-negative bacteria, and also demonstrating antipseudomonal activity [1]. Note that we show the salt stripped structure, but strictly KP-736 is the sodium salt (PubChem CID: 9690114) and any bioactivity data likely relates to this salt form.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	12
Hydrogen bond donors	5
Rotatable bonds	11
Topological polar surface area	333.37
Molecular weight	638.68
XLogP	-1.97
No. Lipinski's rules broken	2

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	C1=C(CO/N=C(/C2=CSC(=N2)N)\C(=O)N[C@@H]3C(=O)N4C(=C(CSC5=CN=NS5)CS[C@H]34)C(=O)O)N(C=C(C1=O)O)O
Isomeric SMILES	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OCC3=CC(=O)C(=CN3O)O)/C4=CSC(=N4)N)C(=O)O)CSC5=CN=NS5
InChI	InChI=1S/C21H18N8O8S4/c22-21-24-10(7-40-21)14(26-37-4-9-1-11(30)12(31)3-28(9)36)17(32)25-15-18(33)29-16(20(34)35)8(6-39-19(15)29)5-38-13-2-23-27-41-13/h1-3,7,15,19,31,36H,4-6H2,(H2,22,24)(H,25,32)(H,34,35)/b26-14-/t15-,19-/m1/s1
InChI Key	PKNTVKPWSREWQQ-ARLAXHMGSA-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/)