Chemical Components in the PDB

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28Q : Summary

Code

28Q

One-letter code

X

Molecule name

N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
OpenEye OEToolkits 1.7.6 N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxidanylidene-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

Formula

C25 H30 N2 O4 S

Formal charge

0

Molecular weight

454.582 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3C(c1cc(c(OC)c(c1)CCc2ccc(NS(=O)(=O)C)cc2)C(C)(C)C)=CC=CN3
SMILES CACTVS 3.385 COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O
Canonical SMILES CACTVS 3.385 COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O

IUPAC InChI

InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)

IUPAC InChI key

VQCSFAUVYAVXEJ-UHFFFAOYSA-N
28Q

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-10

Last modified at

2013-10-04

Status

Released

Obsoleted

Not Assigned