Chemical Components in the PDB

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WF8 : Summary

Code

WF8

One-letter code

X

Molecule name

5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone

Systematic names

ProgramVersionName
ACDLabs 12.01 2-phenyl-5-(propan-2-ylamino)-6-(1H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one
OpenEye OEToolkits 1.9.2 2-phenyl-5-(propan-2-ylamino)-6-(1H-1,2,4-triazol-3-yl)pyridazin-3-one

Formula

C15 H16 N6 O

Formal charge

0

Molecular weight

296.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccccc3
SMILES CACTVS 3.385 CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3
Canonical SMILES CACTVS 3.385 CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3

IUPAC InChI

InChI=1S/C15H16N6O/c1-10(2)18-12-8-13(22)21(11-6-4-3-5-7-11)20-14(12)15-16-9-17-19-15/h3-10,18H,1-2H3,(H,16,17,19)

IUPAC InChI key

VZIFGHQBDGDZHH-UHFFFAOYSA-N
WF8

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned