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- ChemComp-T74: N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-pip... -

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Basic information

EntryDatabase: PDB chemical components / ID: T74
NameName: N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine

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Chemical information

Composition
Formula: C29H38N8O / Number of atoms: 76 / Formula weight: 514.665 / Formal charge: 0
Others

3eqr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T74 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EQR
History
Create componentOct 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / 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 10.04O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(nc2)Nc3ccc(cc3)N4CCNCC4
CACTVS 3.341COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
OpenEye OEToolkits 1.5.0Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C

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SMILES CANONICAL

CACTVS 3.341COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
OpenEye OEToolkits 1.5.0Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C

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InChI

InChI 1.03InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)

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InChIKey

InChI 1.03RDCUCMDUDZPOOV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
OpenEye OEToolkits 1.5.0N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methyl-butyl)-N'-(4-piperazin-1-ylphenyl)pyrazolo[5,4-d]pyrimidine-3,6-diamine

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PDB entries

Showing all 1 items

PDB-3eqr:
Crystal Structure of Ack1 with compound T74

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