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- ChemComp-PBQ: PENTABROMOPSEUDILIN -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PBQ
NameName: pentabromopseudilin
Commentantibiotic*YM

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Chemical information

Composition
Formula: C10H4Br5NO / Number of atoms: 21 / Formula weight: 553.665 / Formal charge: 0
Others

2jhr

Type: non-polymer / Three letter code: PBQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JHR
History
Create componentMar 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Brc2c(c1cc(Br)cc(Br)c1O)nc(Br)c2Br
CACTVS 3.341Oc1c(Br)cc(Br)cc1c2[nH]c(Br)c(Br)c2Br
OpenEye OEToolkits 1.5.0c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Br)Br

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SMILES CANONICAL

CACTVS 3.341Oc1c(Br)cc(Br)cc1c2[nH]c(Br)c(Br)c2Br
OpenEye OEToolkits 1.5.0c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Br)Br

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InChI

InChI 1.03InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H

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InChIKey

InChI 1.03LXMNWKJHYOZUQL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
OpenEye OEToolkits 1.5.02,4-dibromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol

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PDB entries

Showing all 2 items

PDB-2jhr:
Crystal structure of myosin-2 motor domain in complex with ADP- metavanadate and pentabromopseudilin

PDB-4nak:
Arabidopsis thaliana IspD in complex with pentabromo-pseudilin

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