Chemical Components in the PDB

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TE9 : Summary

Code

TE9

One-letter code

X

Molecule name

delafloxacin

Synonyms

1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid

Formula

C18 H12 Cl F3 N4 O4

Formal charge

0

Molecular weight

440.76 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
SMILES OpenEye OEToolkits 2.0.7 c1c2c(c(c(c1F)N3CC(C3)O)Cl)N(C=C(C2=O)C(=O)O)c4c(cc(c(n4)N)F)F
Canonical SMILES CACTVS 3.385 Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c2c(c(c(c1F)N3CC(C3)O)Cl)N(C=C(C2=O)C(=O)O)c4c(cc(c(n4)N)F)F

IUPAC InChI

InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)

IUPAC InChI key

DYDCPNMLZGFQTM-UHFFFAOYSA-N
TE9

wwPDB Information

Atom count

42 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-05

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned