Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IYW : Summary

Code

IYW

One-letter code

X

Molecule name

1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-benzyl-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
OpenEye OEToolkits 2.0.7 1-(phenylmethyl)-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

Formula

C20 H16 N4 O

Formal charge

0

Molecular weight

328.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CN(Cc2ccccc2)N=C1c1ccnn1c1ccccc1
SMILES CACTVS 3.385 O=C1C=CN(Cc2ccccc2)N=C1c3ccnn3c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2C=CC(=O)C(=N2)c3ccnn3c4ccccc4
Canonical SMILES CACTVS 3.385 O=C1C=CN(Cc2ccccc2)N=C1c3ccnn3c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2C=CC(=O)C(=N2)c3ccnn3c4ccccc4

IUPAC InChI

InChI=1S/C20H16N4O/c25-19-12-14-23(15-16-7-3-1-4-8-16)22-20(19)18-11-13-21-24(18)17-9-5-2-6-10-17/h1-14H,15H2

IUPAC InChI key

ZSHVSOBTUIHUTA-UHFFFAOYSA-N
IYW

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned