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- ChemComp-X37: 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: X37
NameName: 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

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Chemical information

Composition
Formula: C22H30N5 / Number of atoms: 57 / Formula weight: 364.507 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: X37 / Ideal coordinates details: Corina
History
Create componentJan 22, 2010
Modify descriptorJun 4, 2011
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

CACTVS 3.352CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1
OpenEye OEToolkits 1.7.0CC(C)(C)c1ccc(cc1)CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+]

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1
OpenEye OEToolkits 1.7.0CC(C)(C)c1ccc(cc1)CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+]

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InChI

InChI 1.03InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)/p+1

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InChIKey

InChI 1.03SNNUMARRAFQOGY-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[4-[(4-tert-butylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azanium

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PDB entries

Showing all 1 items

PDB-2xh5:
Structure of 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4- yl)piperidin-4-amine bound to PKB

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