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- ChemComp-9Z0: 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 9Z0
NameName: 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C8H10Br2N2O2 / Number of atoms: 24 / Formula weight: 325.985 / Formal charge: 0
Others

5afm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9Z0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AFM
History
Create componentJan 22, 2015
Initial releaseMay 6, 2015
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(c1cc(Br)c(Br)n1)NCCCO
CACTVS 3.385OCCCNC(=O)c1[nH]c(Br)c(Br)c1
OpenEye OEToolkits 1.7.6c1c(c([nH]c1C(=O)NCCCO)Br)Br

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SMILES CANONICAL

CACTVS 3.385OCCCNC(=O)c1[nH]c(Br)c(Br)c1
OpenEye OEToolkits 1.7.6c1c(c([nH]c1C(=O)NCCCO)Br)Br

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InChI

InChI 1.03InChI=1S/C8H10Br2N2O2/c9-5-4-6(12-7(5)10)8(14)11-2-1-3-13/h4,12-13H,1-3H2,(H,11,14)

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InChIKey

InChI 1.03UAVIBMSTKCBELE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.64,5-bis(bromanyl)-N-(3-oxidanylpropyl)-1H-pyrrole-2-carboxamide

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PDB entries

Showing all 2 items

PDB-5afm:
alpha7-AChBP in complex with lobeline and fragment 4

PDB-5oug:
Humanized alpha-AChBP (acetylcholine binding protein) in complex with lobeline and allosteric binder fragment 4.

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