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- ChemComp-PV1: (5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: PV1
NameName: (5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone

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Chemical information

Composition
Formula: C15H12BrNO3 / Number of atoms: 32 / Formula weight: 334.165 / Formal charge: 0
Others

4mp2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PV1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MP2
History
Create componentSep 13, 2013
Initial releaseJan 1, 2014
External linksUniChem / ChemSpider / 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 12.01Brc1cc(c(O)cc1O)C(=O)N3Cc2ccccc2C3
CACTVS 3.385Oc1cc(O)c(cc1Br)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CN(C2)C(=O)c3cc(c(cc3O)O)Br

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SMILES CANONICAL

CACTVS 3.385Oc1cc(O)c(cc1Br)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CN(C2)C(=O)c3cc(c(cc3O)O)Br

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InChI

InChI 1.03InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2

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InChIKey

InChI 1.03OTKZPCDLOLLPPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone
OpenEye OEToolkits 1.7.6[5-bromanyl-2,4-bis(oxidanyl)phenyl]-(1,3-dihydroisoindol-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-4mp2:
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PA1

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