Chemical Components in the PDB

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SNJ : Summary

Code

SNJ

One-letter code

X

Molecule name

2,5-diphenyl-4~{H}-pyrazol-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,5-diphenyl-4~{H}-pyrazol-3-one

Formula

C15 H12 N2 O

Formal charge

0

Molecular weight

236.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1CC(=NN1c2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=NN(C(=O)C2)c3ccccc3
Canonical SMILES CACTVS 3.385 O=C1CC(=NN1c2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=NN(C(=O)C2)c3ccccc3

IUPAC InChI

InChI=1S/C15H12N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-10H,11H2

IUPAC InChI key

MZKALFCNIJHTJG-UHFFFAOYSA-N
SNJ

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-11

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned