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- ChemComp-1G0: cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1G0
NameName: cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol

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Chemical information

Composition
Formula: C22H20N4O2 / Number of atoms: 48 / Formula weight: 372.42 / Formal charge: 0
Others

4id7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1G0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ID7
History
Create componentJan 22, 2013
Initial releaseJan 25, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem_TPharma / 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

ACDLabs 12.01n1ccn2c(c1N)c(nc2C3CC(O)C3)c5ccc(Oc4ccccc4)cc5
CACTVS 3.370Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5C[CH](O)C5
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3c4c(nccn4c(n3)C5CC(C5)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5C[C@H](O)C5
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3c4c(nccn4c(n3)C5CC(C5)O)N

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InChI

InChI 1.03InChI=1S/C22H20N4O2/c23-21-20-19(25-22(15-12-16(27)13-15)26(20)11-10-24-21)14-6-8-18(9-7-14)28-17-4-2-1-3-5-17/h1-11,15-16,27H,12-13H2,(H2,23,24)/t15-,16+

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InChIKey

InChI 1.03SAFIVUCEBPHLEO-IYBDPMFKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol
OpenEye OEToolkits 1.7.63-[8-azanyl-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol

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PDB entries

Showing all 1 items

PDB-4id7:
ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol

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