Chemical Components in the PDB

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9M6 : Summary

Code

9M6

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C27 H29 N O3 S

Formal charge

0

Molecular weight

447.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO
Canonical SMILES CACTVS 3.385 OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@@H]4C[C@@H]4c5ccccn5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)[C@H]2C[C@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO

IUPAC InChI

InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m0/s1

IUPAC InChI key

SQNBJZZENOHHKX-UIOOFZCWSA-N
9M6

wwPDB Information

Atom count

61 (32 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