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- ChemComp-74Q: 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74Q
NameName: 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine

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Chemical information

Composition
Formula: C22H19N9 / Number of atoms: 50 / Formula weight: 409.447 / Formal charge: 0
Others

5t28

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 74Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T28
History
Create componentAug 24, 2016
Initial releaseApr 12, 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

CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)n3c4ccccc4nn3)N)C5(CC5)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)n3c4ccccc4nn3)N)C5(CC5)c6ccccc6

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InChI

InChI 1.03InChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24)

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InChIKey

InChI 1.03XOIZTLBSABIUDC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.53-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine

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PDB entries

Showing all 1 items

PDB-5t28:
mPI3Kd IN COMPLEX WITH 5k

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