Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

28V : Summary

Code

28V

One-letter code

X

Molecule name

N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide
OpenEye OEToolkits 1.7.6 N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-oxidanylidene-1H-pyridazin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide

Formula

C24 H27 N3 O4 S

Formal charge

0

Molecular weight

453.554 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1ccc(cc1)\C=C\c2cc(cc(c2OC)C(C)(C)C)C=3C(=O)NN=CC=3)C
SMILES CACTVS 3.385 COc1c(C=Cc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cc(cc(c1OC)C=Cc2ccc(cc2)NS(=O)(=O)C)C3=CC=NNC3=O
Canonical SMILES CACTVS 3.385 COc1c(/C=C/c2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=NNC3=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1cc(cc(c1OC)/C=C/c2ccc(cc2)NS(=O)(=O)C)C3=CC=NNC3=O

IUPAC InChI

InChI=1S/C24H27N3O4S/c1-24(2,3)21-15-18(20-12-13-25-26-23(20)28)14-17(22(21)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h6-15,27H,1-5H3,(H,26,28)/b9-6+

IUPAC InChI key

UDTIOWUJACSSAD-RMKNXTFCSA-N
28V

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-11

Last modified at

2013-10-04

Status

Released

Obsoleted

Not Assigned