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- ChemComp-CWP: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CWP
NameName: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine

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Chemical information

Composition
Formula: C13H16N6 / Number of atoms: 35 / Formula weight: 256.306 / Formal charge: 0
Others

6b7c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B7C
History
Create componentOct 5, 2017
Initial releaseDec 27, 2017
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(nc2c(n1)ccc(C)n2)NCc3cc(C)nn3C
CACTVS 3.385Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)[nH]c(n2)NCc3cc(nn3C)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)[nH]c(n2)NCc3cc(nn3C)C

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InChI

InChI 1.03InChI=1S/C13H16N6/c1-8-4-5-11-12(15-8)17-13(16-11)14-7-10-6-9(2)18-19(10)3/h4-6H,7H2,1-3H3,(H2,14,15,16,17)

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InChIKey

InChI 1.03CZOWPFJOPIQOCT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine
OpenEye OEToolkits 2.0.6~{N}-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methyl-3~{H}-imidazo[4,5-b]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-6b7c:
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine

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