Chemical Components in the PDB

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HQS : Summary

Code

HQS

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C11 H12 Br F N6 O4 S2

Formal charge

0

Molecular weight

455.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Sc2c(C(\Nc1ccc(F)c(c1)Br)=N\O)non2)CNS(N)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)NCCSc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1NC(=NO)c2c(non2)SCCNS(=O)(=O)N)Br)F
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N/O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1N/C(=N\O)/c2c(non2)SCCNS(=O)(=O)N)Br)F

IUPAC InChI

InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)

IUPAC InChI key

WSIGGURFGMNQNZ-UHFFFAOYSA-N
HQS

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-17

Last modified at

2018-11-09

Status

Released

Obsoleted

Not Assigned