Chemical Components in the PDB

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X9N : Summary

Code

X9N

One-letter code

X

Molecule name

1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
OpenEye OEToolkits 2.0.7 1-[4-(4-ethylpiperazin-1-yl)-3-fluoranyl-phenyl]butan-1-one

Formula

C16 H23 F N2 O

Formal charge

0

Molecular weight

278.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCN1CCN(CC1)c1ccc(cc1F)C(=O)CCC
SMILES CACTVS 3.385 CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1
SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC
Canonical SMILES CACTVS 3.385 CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC

IUPAC InChI

InChI=1S/C16H23FN2O/c1-3-5-16(20)13-6-7-15(14(17)12-13)19-10-8-18(4-2)9-11-19/h6-7,12H,3-5,8-11H2,1-2H3

IUPAC InChI key

IYDDEPAMENQFDL-UHFFFAOYSA-N
X9N

wwPDB Information

Atom count

43 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-07

Last modified at

2023-01-13

Status

Released

Obsoleted

Not Assigned