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- ChemComp-B6I: 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: B6I
NameName: 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one

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Chemical information

Composition
Formula: C21H28N8O / Number of atoms: 58 / Formula weight: 408.5 / Formal charge: 0
Others

7qg2

Type: non-polymer / PDB classification: HETAIN / Three letter code: B6I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QG2
History
Create componentDec 7, 2021
Initial releaseMay 4, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C)C=Cc5n3)cn2
OpenEye OEToolkits 2.0.7CC1(CC1)Nc2c3c(nc(n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)C

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C)C=Cc5n3)cn2
OpenEye OEToolkits 2.0.7CC1(CC1)Nc2c3c(nc(n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)C

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InChI

InChI 1.06InChI=1S/C21H28N8O/c1-21(7-8-21)26-18-17-16(6-11-28(3)19(17)30)24-20(25-18)23-14-12-22-29(13-14)15-4-9-27(2)10-5-15/h6,11-13,15H,4-5,7-10H2,1-3H3,(H2,23,24,25,26)

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InChIKey

InChI 1.06AIAGZIFHIUIDFP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qg2:
IRAK4 in complex with inhibitor

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