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- ChemComp-EMW: (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EMW
NameName: (3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide

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Chemical information

Composition
Formula: C20H26N8O2 / Number of atoms: 56 / Formula weight: 410.473 / Formal charge: 0
Others

6g5d
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G5D
History
Create componentMar 29, 2018
Initial releaseAug 15, 2018
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 3.385COc1ccc(NC(=O)N2CCN([CH](C)C2)c3nc(N)nc4n(C)ncc34)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(ccc1NC(=O)N2CCN(C(C2)C)c3c4cnn(c4nc(n3)N)C)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(NC(=O)N2CCN([C@@H](C)C2)c3nc(N)nc4n(C)ncc34)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(ccc1NC(=O)N2CCN([C@H](C2)C)c3c4cnn(c4nc(n3)N)C)OC

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InChI

InChI 1.03InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1

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InChIKey

InChI 1.03WRONAJQPZWDYAR-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S})-4-(6-azanyl-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)-~{N}-(4-methoxy-2-methyl-phenyl)-3-methyl-piperazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6gl3:
Crystal structure of human Phosphatidylinositol 4-kinase III beta (PI4KIIIbeta) in complex with ligand 44

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