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- ChemComp-EXJ: (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]tria... -

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Basic information

EntryDatabase: PDB chemical components / ID: EXJ
NameName: (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile

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Chemical information

Composition
Formula: C15H13ClN6O / Number of atoms: 36 / Formula weight: 328.756 / Formal charge: 0
Others

6cck

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EXJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CCK
History
Create componentFeb 8, 2018
Initial releaseMar 14, 2018
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 12.01C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3
CACTVS 3.385CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2C(=O)C1
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1

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InChIKey

InChI 1.03NHMPMHHRMRFBHQ-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
OpenEye OEToolkits 2.0.6(3~{R})-3-(3-chlorophenyl)-3-[(5-methyl-7-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile

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PDB entries

Showing all 2 items

PDB-6cck:
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile

PDB-6chl:
Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile

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