Chemical Components in the PDB

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3W5 : Summary

Code

3W5

One-letter code

X

Molecule name

N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide
OpenEye OEToolkits 1.9.2 N-[(3S)-1,1-bis(oxidanylidene)thian-3-yl]-4-[4-[2-[(3S)-3-oxidanyl-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]benzamide

Formula

C27 H30 N2 O5 S

Formal charge

0

Molecular weight

494.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S5(=O)CCCC(NC(=O)c4ccc(Oc3ccc(C#CC2(O)C1CCN(CC1)C2)cc3)cc4)C5
SMILES CACTVS 3.385 O[C]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[CH]5CCC[S](=O)(=O)C5)cc3
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C#CC2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5
Canonical SMILES CACTVS 3.385 O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)N[C@H]5CCC[S](=O)(=O)C5)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1C#C[C@@]2(CN3CCC2CC3)O)Oc4ccc(cc4)C(=O)N[C@H]5CCCS(=O)(=O)C5

IUPAC InChI

InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23-,27-/m0/s1

IUPAC InChI key

IOEYWFCDGXVEFG-HOFKKMOUSA-N
3W5

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-11

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned