Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O9V : Summary

Code

O9V

One-letter code

X

Molecule name

2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide
OpenEye OEToolkits 2.0.7 2-fluoranyl-3-methyl-~{N}'-(phenylsulfonyl)-5-propoxy-benzohydrazide

Formula

C17 H19 F N2 O4 S

Formal charge

0

Molecular weight

366.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2ccccc2)(=O)=O
SMILES CACTVS 3.385 CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C
Canonical SMILES CACTVS 3.385 CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C

IUPAC InChI

InChI=1S/C17H19FN2O4S/c1-3-9-24-13-10-12(2)16(18)15(11-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h4-8,10-11,20H,3,9H2,1-2H3,(H,19,21)

IUPAC InChI key

GOFZTZBCDBZRIA-UHFFFAOYSA-N
O9V

wwPDB Information

Atom count

44 (25 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