Chemical Components in the PDB

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O9G : Summary

Code

O9G

One-letter code

X

Molecule name

2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide
OpenEye OEToolkits 2.0.7 2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-pyrazol-1-yl-benzohydrazide

Formula

C17 H15 F N4 O3 S

Formal charge

0

Molecular weight

374.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3n(c1cc(c(c(C)c1)F)C(=O)NNS(c2ccccc2)(=O)=O)ncc3
SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3cccn3
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3cccn3
Canonical SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)n3cccn3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3cccn3

IUPAC InChI

InChI=1S/C17H15FN4O3S/c1-12-10-13(22-9-5-8-19-22)11-15(16(12)18)17(23)20-21-26(24,25)14-6-3-2-4-7-14/h2-11,21H,1H3,(H,20,23)

IUPAC InChI key

HKELVRVKFVSBKX-UHFFFAOYSA-N
O9G

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-19

Last modified at

2020-03-27

Status

Released

Obsoleted

Not Assigned