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- ChemComp-D94: 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: D94
NameName: 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine

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Chemical information

Composition
Formula: C30H31N7 / Number of atoms: 68 / Formula weight: 489.614 / Formal charge: 0
Others

3d94

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D94 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D94
History
Create componentMay 27, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / Nikkaji / 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 10.04n2c1cc(ccc1ccc2c3ccccc3)c5nc(n4ccnc(N)c45)C7CC(N6CCN(CC6)C)C7
CACTVS 3.341CN1CCN(CC1)[CH]2C[CH](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C2CC(C2)c3nc(c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)[C@H]2C[C@H](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7n3ccnc7N
OpenEye OEToolkits 1.5.0CN1CCN(CC1)C2CC(C2)c3nc(c4n3ccnc4N)c5ccc6ccc(nc6c5)c7ccccc7

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InChI

InChI 1.03InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+

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InChIKey

InChI 1.03PDJARQSWGDDFHH-PSWAGMNNSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
OpenEye OEToolkits 1.5.03-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[5,1-c]pyrazin-8-amine

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PDB entries

Showing all 1 items

PDB-3d94:
Crystal structure of the insulin-like growth factor-1 receptor kinase in complex with PQIP

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