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- ChemComp-CQW: 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: CQW
NameName: 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

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Chemical information

Composition
Formula: C12H11ClN6 / Number of atoms: 30 / Formula weight: 274.709 / Formal charge: 0
Others

3cqw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CQW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CQW
History
Create componentApr 15, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / PubChem / 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 10.04Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4
CACTVS 3.341Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)ncnc2N3CCc4c(nc[nH]4)C3)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)ncnc2[N@]3CCc4c(nc[nH]4)C3)Cl

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InChI

InChI 1.03InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)

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InChIKey

InChI 1.03YFFJXGRXFASBDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
OpenEye OEToolkits 1.5.05-chloro-4-[(5S)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-7H-pyrrolo[3,2-e]pyrimidine

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PDB entries

Showing all 1 items

PDB-3cqw:
Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor

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