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B8X : Summary

Code

B8X

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H27 N O3 S

Formal charge

0

Molecular weight

421.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
SMILES OpenEye OEToolkits 2.0.6 CCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
Canonical SMILES CACTVS 3.385 CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO

IUPAC InChI

InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1

IUPAC InChI key

OOMBYXBTLUCTCM-DNQXCXABSA-N
B8X

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-24

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned