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- ChemComp-VRZ: 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: VRZ
NameName: 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea

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Chemical information

Composition
Formula: C25H26N6O / Number of atoms: 58 / Formula weight: 426.514 / Formal charge: 0
Others

3vrz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VRZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VRZ
History
Create componentMay 28, 2012
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / 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(NCc1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
CACTVS 3.370Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)c12)C5CCCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)c12)C5CCCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5

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InChI

InChI 1.03InChI=1S/C25H26N6O/c26-23-22-21(15-31(20-8-4-5-9-20)24(22)29-16-28-23)18-10-12-19(13-11-18)30-25(32)27-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,15-16,20H,4-5,8-9,14H2,(H2,26,28,29)(H2,27,30,32)

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InChIKey

InChI 1.03URGKVSPXHKAWNJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea
OpenEye OEToolkits 1.7.61-[4-(4-azanyl-7-cyclopentyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(phenylmethyl)urea

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PDB entries

Showing all 1 items

PDB-3vrz:
Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea

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