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- ChemComp-JR9: N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: JR9
NameName: N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine

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Chemical information

Composition
Formula: C21H18BrN5O2 / Number of atoms: 47 / Formula weight: 452.304 / Formal charge: 0
Others

4r3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JR9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R3M
History
Create componentAug 26, 2014
Initial releaseNov 5, 2014
Other modificationJun 27, 2020
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 12.01Brc1c(cc2OCOc2c1)Cc4nc5c(nccn5c4NCc3ccccc3)N
CACTVS 3.385Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCOc5cc4Br)nc12
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNc2c(nc3n2ccnc3N)Cc4cc5c(cc4Br)OCO5

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SMILES CANONICAL

CACTVS 3.385Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCOc5cc4Br)nc12
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNc2c(nc3n2ccnc3N)Cc4cc5c(cc4Br)OCO5

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InChI

InChI 1.03InChI=1S/C21H18BrN5O2/c22-15-10-18-17(28-12-29-18)9-14(15)8-16-20(25-11-13-4-2-1-3-5-13)27-7-6-24-19(23)21(27)26-16/h1-7,9-10,25H,8,11-12H2,(H2,23,24)

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InChIKey

InChI 1.03QOEANVPMVDTINQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
OpenEye OEToolkits 1.7.62-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-N3-(phenylmethyl)imidazo[1,2-a]pyrazine-3,8-diamine

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PDB entries

Showing all 1 items

PDB-4r3m:
Crystal structure of Human Hsp90 with JR9

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