Chemical Components in the PDB

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CPF : Summary

Code

CPF

One-letter code

X

Molecule name

1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID

Synonyms

ciprofloxacin

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
OpenEye OEToolkits 1.7.0 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

Formula

C17 H18 F N3 O3

Formal charge

0

Molecular weight

331.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C=3C(=O)c1c(cc(c(F)c1)N2CCNCC2)N(C=3)C4CC4
SMILES CACTVS 3.370 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
SMILES OpenEye OEToolkits 1.7.0 c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4
Canonical SMILES CACTVS 3.370 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4

IUPAC InChI

InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

IUPAC InChI key

MYSWGUAQZAJSOK-UHFFFAOYSA-N
CPF

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned