TP-271

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Ligands
TP-271

GtoPdb Ligand ID: 11013

Synonyms: TP271

Comment: TP-271 is a fully synthetic fluorocycline antibacterial. It has activity against pathogens that cause respiratory tract infections, including complicated community-acquired bacterial pneumonia [1].

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	11
Hydrogen bond donors	6
Rotatable bonds	5
Topological polar surface area	193.73
Molecular weight	558.21
XLogP	0.89
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	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@@H]1Cc3c(F)cc(c(c3C(=C1C2=O)O)O)NC(=O)[C@@H]1CCCN1C)O)O)C(=O)N)C
Isomeric SMILES	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@@H]1Cc3c(F)cc(c(c3C(=C1C2=O)O)O)NC(=O)[C@@H]1CCCN1C)O)O)C(=O)N)C
InChI	InChI=1S/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33-34,37,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/t10-,12-,15-,19-,27-/m0/s1
InChI Key	VIWUYPVRNWIKLS-HMFHYXQTSA-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/)