Chemical Components in the PDB

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9N0 : Summary

Code

9N0

One-letter code

X

Molecule name

2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Formula

C26 H29 N O3 S

Formal charge

0

Molecular weight

435.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1cc(cc(c1)C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
Canonical SMILES CACTVS 3.385 CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[C@@H]3c4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO

IUPAC InChI

InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1

IUPAC InChI key

KGSAEQLILKLRSG-ZEQRLZLVSA-N
9N0

wwPDB Information

Atom count

60 (31 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