Chemical Components in the PDB

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9N3 : Summary

Code

9N3

One-letter code

X

Molecule name

2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol

Formula

C25 H29 N O3 S

Formal charge

0

Molecular weight

423.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)CCO)CCc3ccccn3
Canonical SMILES CACTVS 3.385 CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)CCO)CCc3ccccn3

IUPAC InChI

InChI=1S/C25H29NO3S/c1-25(2,3)22-17-19(7-10-23-6-4-5-13-26-23)16-21(18-22)20-8-11-24(12-9-20)30(28,29)15-14-27/h4-6,8-9,11-13,16-18,27H,7,10,14-15H2,1-3H3

IUPAC InChI key

MDYWYEIFJBZYTD-UHFFFAOYSA-N
9N3

wwPDB Information

Atom count

59 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-03

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned