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- ChemComp-IQR: 4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: IQR
NameName: 4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol

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Chemical information

Composition
Formula: C17H16N4O / Number of atoms: 38 / Formula weight: 292.335 / Formal charge: 0
Others

7zho

Type: non-polymer / PDB classification: HETAIN / Three letter code: IQR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZHO
History
Create componentApr 7, 2022
Modify descriptorAug 22, 2022
Initial releaseApr 19, 2023
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1
OpenEye OEToolkits 2.0.7CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)C#Cc1ccc2[nH]cc(c3ccnc(N)n3)c2c1
OpenEye OEToolkits 2.0.7CC(C)(C#Cc1ccc2c(c1)c(c[nH]2)c3ccnc(n3)N)O

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InChI

InChI 1.06InChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21)

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InChIKey

InChI 1.06YYAZUVAPGBAUDQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zho:
Crystal structure of TTBK1 in complex with compound 3 (7-001)

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