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- ChemComp-ABQ: [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S... -

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Basic information

EntryDatabase: PDB chemical components / ID: ABQ
NameName: [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone

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Chemical information

Composition
Formula: C24H24FN7O2 / Number of atoms: 58 / Formula weight: 461.491 / Formal charge: 0
Others

3rwp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ABQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RWP
History
Create componentMay 10, 2011
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 12.01Fc1ccc(cc1)C5COCC5Nc4nc(C(=O)c3c2c(ncnc2n(c3)C(C)C)N)cnc4
CACTVS 3.370CC(C)n1cc(C(=O)c2cncc(N[CH]3COC[CH]3c4ccc(F)cc4)n2)c5c(N)ncnc15
OpenEye OEToolkits 1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NC4COCC4c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.370CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c4ccc(F)cc4)n2)c5c(N)ncnc15
OpenEye OEToolkits 1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)N[C@@H]4COC[C@@H]4c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1

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InChIKey

InChI 1.03YXZBQCQAYNRRFP-IEBWSBKVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]amino}pyrazin-2-yl)methanone
OpenEye OEToolkits 1.7.2(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(3S,4R)-4-(4-fluorophenyl)oxolan-3-yl]amino]pyrazin-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-3rwp:
Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1)

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