Chemical Components in the PDB

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KS0 : Summary

Code

KS0

One-letter code

X

Molecule name

1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 2.0.7 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one

Formula

C14 H19 F N2 O

Formal charge

0

Molecular weight

250.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)Cc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)Cc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F

IUPAC InChI

InChI=1S/C14H19FN2O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3

IUPAC InChI key

DFWHOCVEAQNIBM-UHFFFAOYSA-N
KS0

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned