Chemical Components in the PDB

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2Y6 : Summary

Code

2Y6

One-letter code

X

Molecule name

N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(R)-(2-chlorophenyl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide
OpenEye OEToolkits 1.7.6 N-[(R)-(2-chlorophenyl)-[7-[4-(2-oxidanylpropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide

Formula

C26 H25 Cl N2 O3 S2

Formal charge

0

Molecular weight

513.071 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5
SMILES CACTVS 3.385 CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5ccccc5Cl
SMILES OpenEye OEToolkits 1.7.6 CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4ccccc4Cl)NS(=O)(=O)C5CC5)O
Canonical SMILES CACTVS 3.385 CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5ccccc5Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4ccccc4Cl)NS(=O)(=O)C5CC5)O

IUPAC InChI

InChI=1S/C26H25ClN2O3S2/c1-26(2,30)17-12-13-28-22(15-17)20-8-5-6-16-14-23(33-25(16)20)24(19-7-3-4-9-21(19)27)29-34(31,32)18-10-11-18/h3-9,12-15,18,24,29-30H,10-11H2,1-2H3/t24-/m1/s1

IUPAC InChI key

CNKIRALQQHARGB-XMMPIXPASA-N
2Y6

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-10

Last modified at

2015-03-13

Status

Released

Obsoleted

Not Assigned