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- ChemComp-G5X: 1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]ind... -

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Basic information

EntryDatabase: PDB chemical components / ID: G5X
NameName: 1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide

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Chemical information

Composition
Formula: C21H21N5O2 / Number of atoms: 49 / Formula weight: 375.424 / Formal charge: 0
Others

7cmb

Type: non-polymer / PDB classification: HETAIN / Three letter code: G5X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CMB
History
Create componentJul 30, 2020
Initial releaseJul 28, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4ccnc(n4)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N)c4ccnc(n4)N

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InChI

InChI 1.03InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25)

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InChIKey

InChI 1.03SXXLXIJRUAJXGS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cmb:
Crystal Structure of PAK4 in complex with inhibitor 41

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