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

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Basic information

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

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Chemical information

Composition
Formula: C11H13BrFN7O4S / Number of atoms: 38 / Formula weight: 438.233 / Formal charge: 0
Others

5wn8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BBJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WN8
History
Create componentAug 7, 2017
Initial releaseDec 6, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChemicalBook / DrugBank / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 12.01c1c(cc(Br)c(c1)F)NC(=N/O)\c2nonc2NCCNS(N)(=O)=O
CACTVS 3.385N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F)c(Br)c2)=NO
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O
OpenEye OEToolkits 2.0.6c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03FBKMWOJEPMPVTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(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

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PDB entries

Showing all 4 items

PDB-5wn8:
Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1

PDB-6e40:
Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complexed with ferric heme and Epacadostat

PDB-6ic2:
Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII

PDB-6vkg:
Human carbonic anhydrase IX mimic with Epacadostat bound

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