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- ChemComp-5AY: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5AY
NameName: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C20H21N7O / Number of atoms: 49 / Formula weight: 375.427 / Formal charge: 0
Others

5dh5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5AY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DH5
History
Create componentAug 31, 2015
Initial releaseJan 27, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01c1c(nc3n(c1NCc2cnn(c2)C)ncc3)OCC4C(C4)c5ccccn5
CACTVS 3.385Cn1cc(CNc2cc(OC[CH]3C[CH]3c4ccccn4)nc5ccnn25)cn1
OpenEye OEToolkits 1.9.2Cn1cc(cn1)CNc2cc(nc3n2ncc3)OCC4CC4c5ccccn5

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SMILES CANONICAL

CACTVS 3.385Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c4ccccn4)nc5ccnn25)cn1
OpenEye OEToolkits 1.9.2Cn1cc(cn1)CNc2cc(nc3n2ncc3)OC[C@H]4C[C@@H]4c5ccccn5

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InChI

InChI 1.03InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1

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InChIKey

InChI 1.03YLPZTDCVMOWRPZ-CVEARBPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.9.2N-[(1-methylpyrazol-4-yl)methyl]-5-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrazolo[1,5-a]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-5dh5:
PDE10 complexed with N-[(1-methylpyrazol-4-yl)methyl]-5-[[(1S,2S)-2-(2-pyridyl)cyclopropyl]methoxy]pyrazolo[1,5-a]pyrimidin-7-amine

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