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- ChemComp-VSA: 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: VSA
NameName: 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea

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Chemical information

Composition
Formula: C24H24N6O / Number of atoms: 55 / Formula weight: 412.487 / Formal charge: 0
Others

3vs1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VSA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VS1
History
Create componentMay 28, 2012
Initial releaseMay 1, 2013
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

ACDLabs 12.01O=C(Nc1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
CACTVS 3.370Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12)C5CCCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12)C5CCCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5

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InChI

InChI 1.03InChI=1S/C24H24N6O/c25-22-21-20(14-30(19-8-4-5-9-19)23(21)27-15-26-22)16-10-12-18(13-11-16)29-24(31)28-17-6-2-1-3-7-17/h1-3,6-7,10-15,19H,4-5,8-9H2,(H2,25,26,27)(H2,28,29,31)

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InChIKey

InChI 1.03WFPSCBQARGWGBI-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-phenylurea
OpenEye OEToolkits 1.7.61-[4-(4-azanyl-7-cyclopentyl-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenyl-urea

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PDB entries

Showing all 1 items

PDB-3vs1:
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-phenylurea

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