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- ChemComp-GC6: [(3R)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GC6
NameName: [(3R)-3-azanylpiperidin-1-yl]-[1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]methanone

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Chemical information

Composition
Formula: C26H30N6O2 / Number of atoms: 64 / Formula weight: 458.555 / Formal charge: 0
Others

7cp3

Type: non-polymer / PDB classification: HETAIN / Three letter code: GC6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CP3
History
Create componentAug 18, 2020
Initial releaseAug 11, 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 3.385N[CH]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCCC(C4)N)c5ccnc(n5)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1CCCN(C1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#CC3(CCCCC3)O)n(cc2C(=O)N4CCC[C@H](C4)N)c5ccnc(n5)N

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InChI

InChI 1.03InChI=1S/C26H30N6O2/c27-19-5-4-14-31(16-19)24(33)21-17-32(23-9-13-29-25(28)30-23)22-15-18(6-7-20(21)22)8-12-26(34)10-2-1-3-11-26/h6-7,9,13,15,17,19,34H,1-5,10-11,14,16,27H2,(H2,28,29,30)/t19-/m1/s1

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InChIKey

InChI 1.03DADSGHOHYQROCR-LJQANCHMSA-N

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PDB entries

Showing all 1 items

PDB-7cp3:
Crystal Structure of PAK4 in complex with inhibitor 47

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