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- ChemComp-EXP: 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: EXP
NameName: 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

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Chemical information

Composition
Formula: C13H12BrN5O / Number of atoms: 32 / Formula weight: 334.171 / Formal charge: 0
Others

6ccm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EXP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CCM
History
Create componentFeb 8, 2018
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br
CACTVS 3.385CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br

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SMILES CANONICAL

CACTVS 3.385CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br

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InChI

InChI 1.03InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-4,6H,5,7H2,1H3,(H,15,18)

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InChIKey

InChI 1.03NONMKRIVUVFGSW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
OpenEye OEToolkits 2.0.62-[(3-bromophenyl)methylamino]-5-methyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-6ccm:
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

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