Chemical Components in the PDB

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MFX : Summary

Code

MFX

One-letter code

X

Molecule name

1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Synonyms

moxifloxacin

Systematic names

ProgramVersionName
ACDLabs 10.04 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 1.5.0 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid

Formula

C21 H24 F N3 O4

Formal charge

0

Molecular weight

401.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc2cc1C(=O)C(C(=O)O)=CN(c1c(OC)c2N4CC3CCCNC3C4)C5CC5
SMILES CACTVS 3.341 COc1c(N2C[CH]3CCCN[CH]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 COc1c2c(cc(c1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
Canonical SMILES CACTVS 3.341 COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O

IUPAC InChI

InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1

IUPAC InChI key

FABPRXSRWADJSP-MEDUHNTESA-N
MFX

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned