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- ChemComp-R6D: 6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: R6D
NameName: 6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine
Synonyms: GS-9876

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Chemical information

Composition
Formula: C23H25N9O / Number of atoms: 58 / Formula weight: 443.504 / Formal charge: 0
Others

6vov

Type: non-polymer / PDB classification: HETAIN / Three letter code: R6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VOV
History
Create componentFeb 3, 2020
Initial releaseMar 11, 2020
Modify synonymsMar 1, 2021
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

ACDLabs 12.01c1(nc(c2nccn2c1)Nc5ccc(N3CCN(CC3)C4COC4)cc5)c6cncc(n6)N
CACTVS 3.385Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5CCN(CC5)C6COC6

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SMILES CANONICAL

CACTVS 3.385Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5CCN(CC5)C6COC6

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InChI

InChI 1.03InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)

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InChIKey

InChI 1.03XCIGZBVOUQVIPI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine
OpenEye OEToolkits 2.0.76-(6-azanylpyrazin-2-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine

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PDB entries

Showing all 1 items

PDB-6vov:
Crystal structure of Syk in complex with GS-9876

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