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- ChemComp-74L: 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74L
NameName: 4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide

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Chemical information

Composition
Formula: C21H23N9O2S / Number of atoms: 56 / Formula weight: 465.531 / Formal charge: 0
Others

5t2d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 74L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T2D
History
Create componentAug 24, 2016
Initial releaseApr 19, 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 3.385CN(C)[S](=O)(=O)n1cc(cn1)c2nc(cnc2N)c3nn(C)c(n3)C4(CC4)c5ccccc5
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)c3cnn(c3)S(=O)(=O)N(C)C)N)C4(CC4)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385CN(C)[S](=O)(=O)n1cc(cn1)c2nc(cnc2N)c3nn(C)c(n3)C4(CC4)c5ccccc5
OpenEye OEToolkits 2.0.5Cn1c(nc(n1)c2cnc(c(n2)c3cnn(c3)S(=O)(=O)N(C)C)N)C4(CC4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C21H23N9O2S/c1-28(2)33(31,32)30-13-14(11-24-30)17-18(22)23-12-16(25-17)19-26-20(29(3)27-19)21(9-10-21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23)

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InChIKey

InChI 1.03GMLLOWVABPADNX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-5t2d:
mPI3Kd IN COMPLEX WITH 7j

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