Chemical Components in the PDB

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GFN : Summary

Code

GFN

One-letter code

X

Molecule name

1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Synonyms

Gatifloxacin

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 1.9.2 1-cyclopropyl-6-fluoranyl-8-methoxy-7-[(3S)-3-methylpiperazin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid

Formula

C19 H22 F N3 O4

Formal charge

0

Molecular weight

375.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC4CN(c2c(F)cc1C(C(=CN(c1c2OC)C3CC3)C(O)=O)=O)CCN4
SMILES CACTVS 3.385 COc1c(N2CCN[CH](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
Canonical SMILES CACTVS 3.385 COc1c(N2CCN[C@@H](C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1CN(CCN1)c2c(cc3c(c2OC)N(C=C(C3=O)C(=O)O)C4CC4)F

IUPAC InChI

InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m0/s1

IUPAC InChI key

XUBOMFCQGDBHNK-JTQLQIEISA-N
GFN

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-06-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned