Chemical Components in the PDB

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3E8 : Summary

Code

3E8

One-letter code

X

Molecule name

3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
OpenEye OEToolkits 1.7.6 3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxidanylidene-pyridazin-3-yl]benzenecarbonitrile

Formula

C29 H28 N6 O2

Formal charge

0

Molecular weight

492.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5
SMILES CACTVS 3.385 CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3
SMILES OpenEye OEToolkits 1.7.6 CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N

IUPAC InChI

InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3

IUPAC InChI key

AHYMHWXQRWRBKT-UHFFFAOYSA-N
3E8

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-11

Last modified at

2015-03-13

Status

Released

Obsoleted

Not Assigned