Chemical Components in the PDB

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NBJ : Summary

Code

NBJ

One-letter code

X

Molecule name

N'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 N'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide
OpenEye OEToolkits 2.0.7 ~{N}'-(2-fluorophenyl)sulfonyl-3-iodanyl-benzohydrazide

Formula

C13 H10 F I N2 O3 S

Formal charge

0

Molecular weight

420.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1cc(I)ccc1)(NNS(c2c(cccc2)F)(=O)=O)=O
SMILES CACTVS 3.385 Fc1ccccc1[S](=O)(=O)NNC(=O)c2cccc(I)c2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)F)S(=O)(=O)NNC(=O)c2cccc(c2)I
Canonical SMILES CACTVS 3.385 Fc1ccccc1[S](=O)(=O)NNC(=O)c2cccc(I)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)F)S(=O)(=O)NNC(=O)c2cccc(c2)I

IUPAC InChI

InChI=1S/C13H10FIN2O3S/c14-11-6-1-2-7-12(11)21(19,20)17-16-13(18)9-4-3-5-10(15)8-9/h1-8,17H,(H,16,18)

IUPAC InChI key

WRILZXKUOHKYFI-UHFFFAOYSA-N
NBJ

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-10

Last modified at

2020-03-27

Status

Released

Obsoleted

Not Assigned