Chemical Components in the PDB

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J4B : Summary

Code

J4B

One-letter code

X

Molecule name

~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide

Formula

C18 H18 F2 N2 O4

Formal charge

0

Molecular weight

364.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH](O)c2cc(F)cc(F)c2
SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(ccc1C(=O)NNC(=O)C(c2cc(cc(c2)F)F)O)O)C
Canonical SMILES CACTVS 3.385 CCc1c(C)c(O)ccc1C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c(ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O)C

IUPAC InChI

InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1

IUPAC InChI key

SSNAPUUWBPZGOY-INIZCTEOSA-N
J4B

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-23

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned