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- ChemComp-HQS: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: HQS
NameName: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide

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Chemical information

Composition
Formula: C11H12BrFN6O4S2 / Number of atoms: 37 / Formula weight: 455.283 / Formal charge: 0
Others

6e41

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E41
History
Create componentJul 17, 2018
Initial releaseNov 14, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)NCCSc1nonc1/C(Nc2ccc(F)c(Br)c2)=N/O
OpenEye OEToolkits 2.0.6c1cc(c(cc1N/C(=N\O)/c2c(non2)SCCNS(=O)(=O)N)Br)F

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03WSIGGURFGMNQNZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(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

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PDB entries

Showing all 1 items

PDB-6e41:
CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferric heme and an Epacadostat analog

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