Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

USG : Summary

Code

USG

One-letter code

X

Molecule name

4-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-fluorophenyl)-4-{4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl}butan-1-one
OpenEye OEToolkits 2.0.7 1-(4-fluorophenyl)-4-[4-[(4-fluorophenyl)methyl]-4-oxidanyl-piperidin-1-yl]butan-1-one

Formula

C22 H25 F2 N O2

Formal charge

0

Molecular weight

373.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2CN(CCCC(c1ccc(cc1)F)=O)CCC2(Cc3ccc(cc3)F)O
SMILES CACTVS 3.385 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)Cc3ccc(F)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)O)F
Canonical SMILES CACTVS 3.385 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)Cc3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)O)F

IUPAC InChI

InChI=1S/C22H25F2NO2/c23-19-7-3-17(4-8-19)16-22(27)11-14-25(15-12-22)13-1-2-21(26)18-5-9-20(24)10-6-18/h3-10,27H,1-2,11-16H2

IUPAC InChI key

IYFJRQNDVZAPSQ-UHFFFAOYSA-N
USG

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-29

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned