Chemical Components in the PDB

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666 : Summary

Code

666

One-letter code

X

Molecule name

6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
OpenEye OEToolkits 1.5.0 (5R)-6-[4-[[2-[(3-iodophenyl)methyl]-3-oxo-1-cyclohexenyl]amino]phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one

Formula

C24 H24 I N3 O2

Formal charge

0

Molecular weight

513.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4NN=C(c3ccc(NC1=C(C(=O)CCC1)Cc2cccc(I)c2)cc3)C(C)C4
SMILES CACTVS 3.341 C[CH]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2
SMILES OpenEye OEToolkits 1.5.0 CC1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I
Canonical SMILES CACTVS 3.341 C[C@@H]1CC(=O)NN=C1c2ccc(NC3=C(Cc4cccc(I)c4)C(=O)CCC3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CC(=O)NN=C1c2ccc(cc2)NC3=C(C(=O)CCC3)Cc4cccc(c4)I

IUPAC InChI

InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1

IUPAC InChI key

QNURTFDBHAQRSI-OAHLLOKOSA-N
666

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-19

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned