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- ChemComp-VSH: tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: VSH
NameName: tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate

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Chemical information

Composition
Formula: C20H26N6O3 / Number of atoms: 55 / Formula weight: 398.459 / Formal charge: 0
Others

3vs6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VSH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VS6
History
Create componentMay 28, 2012
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC
CACTVS 3.370COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
OpenEye OEToolkits 1.7.6CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.370COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
OpenEye OEToolkits 1.7.6CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)

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InChIKey

InChI 1.03LVOBTCONHRNJJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
OpenEye OEToolkits 1.7.6tert-butyl N-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]carbamate

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PDB entries

Showing all 1 items

PDB-3vs6:
Crystal structure of HCK complexed with a pyrazolo-pyrimidine inhibitor tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate

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