Chemical Components in the PDB

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B11 : Summary

Code

B11

One-letter code

X

Molecule name

N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE

Synonyms

4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
OpenEye OEToolkits 1.5.0 N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxyphenyl)methylamino]piperidine-1-sulfonamide

Formula

C24 H26 F N3 O4 S

Formal charge

0

Molecular weight

471.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc2cccc(Oc1ccc(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4
SMILES CACTVS 3.341 Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O
Canonical SMILES CACTVS 3.341 Oc1ccccc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc(F)cc4)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(c3)Oc4ccc(cc4)F)O

IUPAC InChI

InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2

IUPAC InChI key

JHHBGNIRSUTQAS-UHFFFAOYSA-N
B11

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned