Chemical Components in the PDB

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O9D : Summary

Code

O9D

One-letter code

X

Molecule name

5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide

Systematic names

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

Formula

C16 H17 F N2 O4 S

Formal charge

0

Molecular weight

352.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2F)C
SMILES CACTVS 3.385 CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C
Canonical SMILES CACTVS 3.385 CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C

IUPAC InChI

InChI=1S/C16H17FN2O4S/c1-3-23-12-9-11(2)15(17)14(10-12)16(20)18-19-24(21,22)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3,(H,18,20)

IUPAC InChI key

JKKRGQGRKITOSW-UHFFFAOYSA-N
O9D

wwPDB Information

Atom count

41 (24 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