Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

BBJ : Summary

Code

BBJ

One-letter code

X

Molecule name

N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
OpenEye OEToolkits 2.0.6 ~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

Formula

C11 H13 Br F N7 O4 S

Formal charge

0

Molecular weight

438.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cc(Br)c(c1)F)NC(=N/O)\c2nonc2NCCNS(N)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F

IUPAC InChI

InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)

IUPAC InChI key

FBKMWOJEPMPVTQ-UHFFFAOYSA-N
BBJ

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-07

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned