Chemical Components in the PDB

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F9S : Summary

Code

F9S

One-letter code

X

Molecule name

1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
OpenEye OEToolkits 2.0.6 1-[3-(hydroxymethyl)-4-oxidanyl-phenyl]-2-[6-(4-phenylbutoxy)hexylamino]ethanone

Formula

C25 H35 N O4

Formal charge

0

Molecular weight

413.55 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1)CCCCOCCCCCCNCC(=O)c2cc(c(cc2)O)CO
SMILES CACTVS 3.385 OCc1cc(ccc1O)C(=O)CNCCCCCCOCCCCc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCCCOCCCCCCNCC(=O)c2ccc(c(c2)CO)O
Canonical SMILES CACTVS 3.385 OCc1cc(ccc1O)C(=O)CNCCCCCCOCCCCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCCCOCCCCCCNCC(=O)c2ccc(c(c2)CO)O

IUPAC InChI

InChI=1S/C25H35NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,26-28H,1-2,6-9,12,15-17,19-20H2

IUPAC InChI key

XPCWLGKNIXSVBR-UHFFFAOYSA-N
F9S

wwPDB Information

Atom count

65 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-22

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned