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- ChemComp-74O: 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74O
NameName: 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine

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Chemical information

Composition
Formula: C19H18N8 / Number of atoms: 45 / Formula weight: 358.4 / Formal charge: 0
Others

5t2b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 74O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T2B
History
Create componentAug 24, 2016
Initial releaseApr 19, 2017
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]nc3)N)C4(CC4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]nc3)N)C4(CC4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C19H18N8/c1-27-18(19(7-8-19)13-5-3-2-4-6-13)25-17(26-27)14-11-21-16(20)15(24-14)12-9-22-23-10-12/h2-6,9-11H,7-8H2,1H3,(H2,20,21)(H,22,23)

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InChIKey

InChI 1.03RJOTUMAUCUPABW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.55-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine

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PDB entries

Showing all 1 items

PDB-5t2b:
mPI3Kd IN COMPLEX WITH 5e

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